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

• ChemBase编号: 398576
• 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)c2cc(c(cc2)C)C)CCC1)N1CCCC1
• Canonical SMILES: Cc1ccc(cc1C)n1ncc2c1CCCC2NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O2S/c1-14-8-9-16(12-15(14)2)23-19-7-5-6-18(17(19)13-20-23)21-26(24,25)22-10-3-4-11-22/h8-9,12-13,18,21H,3-7,10-11H2,1-2H3
• InChIKey: VRSHXDAWBKONQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.411349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6754575
• LogD (pH = 7.4): 2.675167
• Log P: 2.6755428
• 摩尔折射率: 104.3427 cm^3
• 极化性: 40.957943 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