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Oprea1_024017,Oprea1_365155,ASN 03433360, 5-chloro-N-[4-(cyclohexaneca

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摘 要:Oprea1_024017,Oprea1_365155,ASN 03433360, 5-chloro-N-[4-(cyclohexanecarbonylamino)-2,,5-diethoxyphenyl]-3-methyl-1-phenylpyrazole-4-carboxamide,Canonical SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=C(N(N=C2C)C3=CC=CC=C3)Cl)OCC)NC(=O)C4CCCCC4,InChI: InChI=1/C28H
[Synonyms]
Oprea1_024017
Oprea1_365155
ASN 03433360

[Structure]
Oprea1_024017,Oprea1_365155,ASN 03433360, 5-chloro-N-[4-(cyclohexaneca

[ Properties Computed from Structure]
Molecular Weight525.03902 [g/mol]
Molecular FormulaC28H33ClN4O4
XLogP5.2
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count9
Tautomer Count4
Exact Mass524.219033
MonoIsotopic Mass524.219033
Topological Polar Surface Area94.5
Heavy Atom Count37
Formal Charge0
Complexity746
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-chloro-N-[4-(cyclohexanecarbonylamino)-2,
5-diethoxyphenyl]-3-methyl-1-phenylpyrazole-4-carboxamide
Canonical SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=C(N(N=C2C)C3=CC=CC=C3)Cl)OCC)NC(=O)C4CCCCC4
InChI: InChI=1/C28H33ClN4O4/c1-4-36-23-17-22(24(37-5-2)16-21(23)30-27(34)19-12-
8-6-9-13-19)31-28(35)25-18(3)32-33(26(25)29)20-14-10-7-11-15-20/h7,
10-11,14-17,19H,4-6,8-9,12-13H2,1-3H3,(H,30,34)(H,31,35)/f/h30-31H

 
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