3-[(2-methoxyethyl)sulfamoyl]-5-{1H-pyrazolo[3,4-b]pyridin-1-yl}benzoic acid

• ChemBase编号: 863857
• 分子式: C16H16N4O5S
• 平均质量: 376.38704
• 单一同位素质量: 376.08414063
• SMILES: n1(ncc2c1nccc2)c1cc(S(=O)(=O)NCCOC)cc(C(=O)O)c1
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)n1ncc2c1nccc2)C(=O)O
• InChI: InChI=1S/C16H16N4O5S/c1-25-6-5-19-26(23,24)14-8-12(16(21)22)7-13(9-14)20-15-11(10-18-20)3-2-4-17-15/h2-4,7-10,19H,5-6H2,1H3,(H,21,22)
• InChIKey: MRRSGVJKBUKWAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyethyl)sulfamoyl]-5-{1H-pyrazolo[3,4-b]pyridin-1-yl}benzoic acid
• IUPAC传统名: 3-[(2-methoxyethyl)sulfamoyl]-5-{pyrazolo[3,4-b]pyridin-1-yl}benzoic acid
• 别名: 3-{[(2-methoxyethyl)amino]sulfonyl}-5-(1H-pyrazolo[3,4-b]pyridin-1-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6019158
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2260509
• LogD (pH = 7.4): -2.675239
• Log P: 0.66804606
• 摩尔折射率: 93.8974 cm^3
• 极化性: 37.23304 Å^3
• 极化表面积: 123.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.2
• 极化表面积: 123.41 Å^2
• 可自由旋转的化学键: 6