3-(4-chlorophenyl)-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonamide

• ChemBase编号: 817098
• 分子式: C14H17ClN4O2S
• 平均质量: 340.82838
• 单一同位素质量: 340.07607448
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2CC1)c1ccc(cc1)Cl)N(C)C
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H17ClN4O2S/c1-18(2)22(20,21)19-8-7-13-12(9-19)14(17-16-13)10-3-5-11(15)6-4-10/h3-6H,7-9H2,1-2H3,(H,16,17)
• InChIKey: IWNORGHFABRQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonamide
• IUPAC传统名: 3-(4-chlorophenyl)-N,N-dimethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonamide
• 别名: 3-(4-chlorophenyl)-N,N-dimethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.054734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3002733
• LogD (pH = 7.4): 1.3003647
• Log P: 1.3003659
• 摩尔折射率: 87.5949 cm^3
• 极化性: 35.270046 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.85
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1