5-(2-ethoxy-5-methylbenzenesulfonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 400485
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(N1Cc2c(nn(c2CC1)C)C(=O)O)c1c(ccc(c1)C)OCC
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)N1CCc2c(C1)c(nn2C)C(=O)O)C
• InChI: InChI=1S/C17H21N3O5S/c1-4-25-14-6-5-11(2)9-15(14)26(23,24)20-8-7-13-12(10-20)16(17(21)22)18-19(13)3/h5-6,9H,4,7-8,10H2,1-3H3,(H,21,22)
• InChIKey: RPWSQQVZWLTDDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethoxy-5-methylbenzenesulfonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(2-ethoxy-5-methylbenzenesulfonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(2-ethoxy-5-methylphenyl)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: 3.1318486
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.67544895
• LogD (pH = 7.4): -1.7906309
• Log P: 1.6661414
• 摩尔折射率: 107.96 cm^3
• 极化性: 37.127964 Å^3
• 极化表面积: 101.73 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: 1
• Log P: 1.67
• LOG S: -3.39
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 4