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Oprea1_092183,MLS000324642,ZINC00648336,IVK/1009511,SMR000159828,N-[3-

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摘 要:Oprea1_092183,MLS000324642,ZINC00648336,IVK/1009511,SMR000159828,N-[3-cyano-5-methyl-4-(4-propylphenyl)-2-thienyl]-1-methyl-1H-pyrazole-5-carboxamide, N-[3-cyano-5-methyl-4-(4-propylphenyl)thiophen-2-yl]-2-methylpyrazole-3-,carboxamide,Canonical SMIL
[Synonyms]
Oprea1_092183
MLS000324642
ZINC00648336
IVK/1009511
SMR000159828
N-[3-cyano-5-methyl-4-(4-propylphenyl)-2-thienyl]-1-methyl-1H-pyrazole-5-carboxamide

[Structure]
Oprea1_092183,MLS000324642,ZINC00648336,IVK/1009511,SMR000159828,N-[3-

[ Properties Computed from Structure]
Molecular Weight364.464 [g/mol]
Molecular FormulaC20H20N4OS
XLogP4.3
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count3
Exact Mass364.135782
MonoIsotopic Mass364.135782
Topological Polar Surface Area70.7
Heavy Atom Count26
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-[3-cyano-5-methyl-4-(4-propylphenyl)thiophen-2-yl]-2-methylpyrazole-3-
carboxamide
Canonical SMILES: CCCC1=CC=C(C=C1)C2=C(SC(=C2C#N)NC(=O)C3=CC=NN3C)C
InChI: InChI=1/C20H20N4OS/c1-4-5-14-6-8-15(9-7-14)18-13(2)26-20(16(18)12-21)23-
19(25)17-10-11-22-24(17)3/h6-11H,4-5H2,1-3H3,(H,23,25)/f/h23H

 
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