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Oprea1_459037,STOCK4S-92217,ZINC00882843, N-(4-methylphenyl)-2-(1-phen

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摘 要:Oprea1_459037,STOCK4S-92217,ZINC00882843, N-(4-methylphenyl)-2-(1-phenylpyrazolo[4,,5-e]pyrimidin-4-yl)sulfanylacetamide,Canonical SMILES: CC1=CC=C(C=C1)NC(=O)CSC2=NC=NC3=C2C=NN3C4=CC=CC=C4,InChI: InChI=1/C20H17N5OS/c1-14-7-9-15(10-8-14)24-18(26)12-2
[Synonyms]
Oprea1_459037
STOCK4S-92217
ZINC00882843

[Structure]
Oprea1_459037,STOCK4S-92217,ZINC00882843, N-(4-methylphenyl)-2-(1-phen

[ Properties Computed from Structure]
Molecular Weight375.44688 [g/mol]
Molecular FormulaC20H17N5OS
XLogP3.7
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count2
Exact Mass375.115381
MonoIsotopic Mass375.115381
Topological Polar Surface Area72.7
Heavy Atom Count27
Formal Charge0
Complexity493
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-(4-methylphenyl)-2-(1-phenylpyrazolo[4,
5-e]pyrimidin-4-yl)sulfanylacetamide
Canonical SMILES: CC1=CC=C(C=C1)NC(=O)CSC2=NC=NC3=C2C=NN3C4=CC=CC=C4
InChI: InChI=1/C20H17N5OS/c1-14-7-9-15(10-8-14)24-18(26)12-27-20-17-11-23-25(19
(17)21-13-22-20)16-5-3-2-4-6-16/h2-11,13H,12H2,1H3,(H,24,26)/f/h24H

 
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