4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-1-methyl-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 508436
• Molecular Formular: C17H17ClN6O
• Molecular Mass: 356.80948
• Monoisotopic Mass: 356.11523687
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1c(n(nc1C)C)Cl
• Canonical SMILES: O=C1CC(c2c(N1)n(C)nc2c1ccccn1)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H17ClN6O/c1-9-13(16(18)23(2)21-9)10-8-12(25)20-17-14(10)15(22-24(17)3)11-6-4-5-7-19-11/h4-7,10H,8H2,1-3H3,(H,20,25)
• InChIKey: NBKZIEGTKHUAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-1-methyl-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-methyl-3-(pyridin-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-1-methyl-3-pyridin-2-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1614895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5338483
• LogD (pH = 7.4): 1.5341278
• Log P: 1.5341321
• Molar Refractivity: 117.5223 cm^3
• Polarizability: 36.79021 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -3.01
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 2