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CBKinase1_011804,CBKinase1_024204,Oprea1_158319,ZINC00924018,BAS 03790

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摘 要:CBKinase1_011804,CBKinase1_024204,Oprea1_158319,ZINC00924018,BAS 03790556, N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[1,2,,4]triazolo[1,5-a]pyrimidine-2-carboxamide,Canonical SMILES: CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)NC(=O)C3=NN4C=CC=NC4=N3
[Synonyms]
CBKinase1_011804
CBKinase1_024204
Oprea1_158319
ZINC00924018
BAS 03790556

[Structure]
CBKinase1_011804,CBKinase1_024204,Oprea1_158319,ZINC00924018,BAS 03790

[ Properties Computed from Structure]
Molecular Weight361.40046 [g/mol]
Molecular FormulaC19H19N7O
XLogP1
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count4
Tautomer Count2
Exact Mass361.165108
MonoIsotopic Mass361.165108
Topological Polar Surface Area90
Heavy Atom Count27
Formal Charge0
Complexity524
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-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[1,2,
4]triazolo[1,5-a]pyrimidine-2-carboxamide
Canonical SMILES: CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)NC(=O)C3=NN4C=CC=NC4=N3)C
InChI: InChI=1/C19H19N7O/c1-12-5-7-15(8-6-12)11-26-14(3)16(13(2)23-26)21-18(27)
17-22-19-20-9-4-10-25(19)24-17/h4-10H,11H2,1-3H3,(H,21,27)/f/h21H

 
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