2-[3-methyl-1-(4-methylphenyl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzoic acid

• ChemBase ID: 766774
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c12c(c(nn1c1ccc(cc1)C)C)C(c1c(C(=O)O)cccc1)CC(=O)N2
• Canonical SMILES: O=C1CC(c2ccccc2C(=O)O)c2c(N1)n(nc2C)c1ccc(cc1)C
• InChI: InChI=1S/C21H19N3O3/c1-12-7-9-14(10-8-12)24-20-19(13(2)23-24)17(11-18(25)22-20)15-5-3-4-6-16(15)21(26)27/h3-10,17H,11H2,1-2H3,(H,22,25)(H,26,27)
• InChIKey: FZGRJBXPVPNTDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-1-(4-methylphenyl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzoic acid
• IUPAC Traditional name: 2-[3-methyl-1-(4-methylphenyl)-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzoic acid
• Synonyms: 2-[3-methyl-1-(4-methylphenyl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8594182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7617791
• LogD (pH = 7.4): 0.17670543
• Log P: 3.3012948
• Molar Refractivity: 103.3334 cm^3
• Polarizability: 38.834164 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -4.94
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3