5-(3-methoxybenzenesulfonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 408289
• 分子式: C15H17N3O5S
• 平均质量: 351.37758
• 单一同位素质量: 351.08889166
• SMILES: c12c(nn(c1CCN(S(=O)(=O)c1cc(OC)ccc1)C2)C)C(=O)O
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C15H17N3O5S/c1-17-13-6-7-18(9-12(13)14(16-17)15(19)20)24(21,22)11-5-3-4-10(8-11)23-2/h3-5,8H,6-7,9H2,1-2H3,(H,19,20)
• InChIKey: FFKIFCVCVINDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxybenzenesulfonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(3-methoxybenzenesulfonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(3-methoxyphenyl)sulfonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1318488
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5456783
• LogD (pH = 7.4): -2.6608603
• Log P: 0.795912
• 摩尔折射率: 98.1702 cm^3
• 极化性: 33.547157 Å^3
• 极化表面积: 101.73 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: 1.12
• LOG S: -2.72
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 3