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

• ChemBase编号: 829020
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2ccc(C(C)(C)C)cc2)CCC1)N1CCCC1
• Canonical SMILES: CC(c1ccc(cc1)n1ncc2c1CCCC2NS(=O)(=O)N1CCCC1)(C)C
• InChI: InChI=1S/C21H30N4O2S/c1-21(2,3)16-9-11-17(12-10-16)25-20-8-6-7-19(18(20)15-22-25)23-28(26,27)24-13-4-5-14-24/h9-12,15,19,23H,4-8,13-14H2,1-3H3
• InChIKey: BPDHDNHRRJYCDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.411355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.193671
• LogD (pH = 7.4): 3.1933806
• Log P: 3.193756
• 摩尔折射率: 112.9262 cm^3
• 极化性: 44.715977 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.05
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3