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

• ChemBase编号: 766774
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-1-(4-methylphenyl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzoic acid
• IUPAC传统名: 2-[3-methyl-1-(4-methylphenyl)-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzoic acid
• 别名: 2-[3-methyl-1-(4-methylphenyl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8594182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7617791
• LogD (pH = 7.4): 0.17670543
• Log P: 3.3012948
• 摩尔折射率: 103.3334 cm^3
• 极化性: 38.834164 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.94
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3