3-{1H-pyrazolo[3,4-b]pyridin-1-yl}-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase编号: 836485
• 分子式: C17H16N4O4S
• 平均质量: 372.39834
• 单一同位素质量: 372.08922601
• SMILES: S(=O)(=O)(c1cc(n2ncc3c2nccc3)cc(C(=O)O)c1)N1CCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCC1)n1ncc2c1nccc2
• InChI: InChI=1S/C17H16N4O4S/c22-17(23)13-8-14(21-16-12(11-19-21)4-3-5-18-16)10-15(9-13)26(24,25)20-6-1-2-7-20/h3-5,8-11H,1-2,6-7H2,(H,22,23)
• InChIKey: ZAWHTENFIUGAIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H-pyrazolo[3,4-b]pyridin-1-yl}-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC传统名: 3-{pyrazolo[3,4-b]pyridin-1-yl}-5-(pyrrolidine-1-sulfonyl)benzoic acid
• 别名: 3-(1H-pyrazolo[3,4-b]pyridin-1-yl)-5-(pyrrolidin-1-ylsulfonyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6009998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5504788
• LogD (pH = 7.4): -1.998403
• Log P: 1.344495
• 摩尔折射率: 95.2916 cm^3
• 极化性: 37.623775 Å^3
• 极化表面积: 105.39 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.86
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 3