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ASN 09984373,,, :Molecular Weight450.53164 [g/mol]Molecular FormulaC

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摘 要:ASN 09984373,,, :Molecular Weight450.53164 [g/mol]Molecular FormulaC28H26N4O2XLogP5H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count7Tautomer Count4Exact Mass450.205576MonoIsotopic Mass450.205576Topological Polar Surface Area66Heavy Atom Count34For
[Synonyms]
ASN 09984373


Properties Computed from Structure:Molecular Weight450.53164 [g/mol]Molecular FormulaC28H26N4O2XLogP5H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count7Tautomer Count4Exact Mass450.205576MonoIsotopic Mass450.205576Topological Polar Surface Area66Heavy Atom Count34Formal Charge0Complexity833Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 5-[[(3-ethoxyphenyl)amino]methyl]-3-(4-methylphenyl)-1-phenyl-2H-
pyrazolo[4,5-e]pyridin-6-one
Canonical SMILES: CCOC1=CC=CC(=C1)NCC2=CC3=C(NN(C3=NC2=O)C4=CC=CC=C4)C5=CC=C(C=C5)C
InChI: InChI=1/C28H26N4O2/c1-3-34-24-11-7-8-22(17-24)29-18-21-16-25-26(20-14-
12-19(2)13-15-20)31-32(27(25)30-28(21)33)23-9-5-4-6-10-23/h4-17,29,31H,
3,18H2,1-2H3


Compound Info:CID: 2064410  Create Date: 2005-07-14

Similar Compounds: 22 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Substance Vendors: 3 Links
   ASINEX ( 1 )
SID: 4235962 - External ID: ASN 09984373
   ChemSpider ( 2 )
SID: 36034226 - External ID: 1554933
SID: 30627221 - External ID: 17909032

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 6958910 - External ID: 7098547

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2064410Molecular Weight450.53164 [g/mol]Molecular FormulaC28H26N4O2XLogP5H-Bond Donor2H-Bond Acceptor5  Links
Chemical Structure Search

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[Structure]
ASN 09984373,,,   :Molecular Weight450.53164 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight450.53164 [g/mol]
Molecular FormulaC28H26N4O2
XLogP5
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count4
Exact Mass450.205576
MonoIsotopic Mass450.205576
Topological Polar Surface Area66
Heavy Atom Count34
Formal Charge0
Complexity833
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 5-[[(3-ethoxyphenyl)amino]methyl]-3-(4-methylphenyl)-1-phenyl-2H-
pyrazolo[4,5-e]pyridin-6-one
Canonical SMILES: CCOC1=CC=CC(=C1)NCC2=CC3=C(NN(C3=NC2=O)C4=CC=CC=C4)C5=CC=C(C=C5)C
InChI: InChI=1/C28H26N4O2/c1-3-34-24-11-7-8-22(17-24)29-18-21-16-25-26(20-14-
12-19(2)13-15-20)31-32(27(25)30-28(21)33)23-9-5-4-6-10-23/h4-17,29,31H,
3,18H2,1-2H3

 
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