N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyrrolidine-1-sulfonamide

• ChemBase编号: 462426
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2c(c(ccc2)C)C)CCC1)N1CCCC1
• Canonical SMILES: Cc1cccc(c1C)n1ncc2c1CCCC2NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O2S/c1-14-7-5-9-18(15(14)2)23-19-10-6-8-17(16(19)13-20-23)21-26(24,25)22-11-3-4-12-22/h5,7,9,13,17,21H,3-4,6,8,10-12H2,1-2H3
• InChIKey: XTVJJMQWGKWFCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyrrolidine-1-sulfonamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-1-sulfonamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyrrolidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.411155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6754577
• LogD (pH = 7.4): 2.6751668
• Log P: 2.6755428
• 摩尔折射率: 104.3427 cm^3
• 极化性: 40.959267 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.19
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2