3-methyl-4-{1H-pyrazolo[3,4-b]pyridin-1-yl}benzoic acid

• ChemBase编号: 781598
• 分子式: C14H11N3O2
• 平均质量: 253.25604
• 单一同位素质量: 253.08512661
• SMILES: n1(ncc2c1nccc2)c1c(cc(C(=O)O)cc1)C
• Canonical SMILES: Cc1cc(ccc1n1ncc2c1nccc2)C(=O)O
• InChI: InChI=1S/C14H11N3O2/c1-9-7-10(14(18)19)4-5-12(9)17-13-11(8-16-17)3-2-6-15-13/h2-8H,1H3,(H,18,19)
• InChIKey: QUKGHAGSCRSCSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{1H-pyrazolo[3,4-b]pyridin-1-yl}benzoic acid
• IUPAC传统名: 3-methyl-4-{pyrazolo[3,4-b]pyridin-1-yl}benzoic acid
• 别名: 3-methyl-4-(1H-pyrazolo[3,4-b]pyridin-1-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.553361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4066414
• LogD (pH = 7.4): -0.3666608
• Log P: 2.3987362
• 摩尔折射率: 70.8405 cm^3
• 极化性: 27.437332 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.41
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2