3-[(2-methoxyethyl)sulfamoyl]-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-2-yl}benzoic acid

• ChemBase编号: 390971
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S(=O)(=O)(c1cc(n2nc3c(c2)CNCC3)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)n1cc2c(n1)CCNC2)C(=O)O
• InChI: InChI=1S/C16H20N4O5S/c1-25-5-4-18-26(23,24)14-7-11(16(21)22)6-13(8-14)20-10-12-9-17-3-2-15(12)19-20/h6-8,10,17-18H,2-5,9H2,1H3,(H,21,22)
• InChIKey: CHKAKJZLXASZME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyethyl)sulfamoyl]-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-2-yl}benzoic acid
• IUPAC传统名: 3-[(2-methoxyethyl)sulfamoyl]-5-{4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-2-yl}benzoic acid
• 别名: 3-{[(2-methoxyethyl)amino]sulfonyl}-5-(4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.611711
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.3476975
• LogD (pH = 7.4): -2.367509
• Log P: -2.3452282
• 摩尔折射率: 95.7538 cm^3
• 极化性: 37.54757 Å^3
• 极化表面积: 122.55 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: 3
• Log P: 0.14
• LOG S: -2.09
• 极化表面积: 122.55 Å^2
• 可自由旋转的化学键: 6