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Oprea1_123843,STOCK4S-93957,BAS 02833101, N-(2,5-dichlorophenyl)-2-(1-

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摘 要:Oprea1_123843,STOCK4S-93957,BAS 02833101, N-(2,5-dichlorophenyl)-2-(1-phenylpyrazolo[4,,5-e]pyrimidin-4-yl)sulfanylacetamide,Canonical SMILES: C1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)SCC(=O)NC4=C(C=CC(=C4)Cl)Cl,InChI: InChI=1/C19H13Cl2N5OS/c20-12-6-7-15(21
[Synonyms]
Oprea1_123843
STOCK4S-93957
BAS 02833101

[Structure]
Oprea1_123843,STOCK4S-93957,BAS 02833101, N-(2,5-dichlorophenyl)-2-(1-

[ Properties Computed from Structure]
Molecular Weight430.31042 [g/mol]
Molecular FormulaC19H13Cl2N5OS
XLogP4.5
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count2
Exact Mass429.021786
MonoIsotopic Mass429.021786
Topological Polar Surface Area72.7
Heavy Atom Count28
Formal Charge0
Complexity539
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: N-(2,5-dichlorophenyl)-2-(1-phenylpyrazolo[4,
5-e]pyrimidin-4-yl)sulfanylacetamide
Canonical SMILES: C1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)SCC(=O)NC4=C(C=CC(=C4)Cl)Cl
InChI: InChI=1/C19H13Cl2N5OS/c20-12-6-7-15(21)16(8-12)25-17(27)10-28-19-14-9-
24-26(18(14)22-11-23-19)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,25,27)/f/h25H

 
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