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

• ChemBase编号: 661571
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: S(=O)(=O)(c1cc(n2ncc3c2nccc3)cc(C(=O)O)c1)NC1CCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CCCC1)n1ncc2c1nccc2
• InChI: InChI=1S/C18H18N4O4S/c23-18(24)13-8-15(22-17-12(11-20-22)4-3-7-19-17)10-16(9-13)27(25,26)21-14-5-1-2-6-14/h3-4,7-11,14,21H,1-2,5-6H2,(H,23,24)
• InChIKey: FWUWBTGTBNDSFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.601854
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17556684
• LogD (pH = 7.4): -1.2735883
• Log P: 2.0697234
• 摩尔折射率: 99.2671 cm^3
• 极化性: 39.4586 Å^3
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.54
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 4