N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]piperidine-1-sulfonamide

• ChemBase编号: 657708
• 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)c2c(C)cccc2)CC(C1)(C)C)N1CCCCC1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NS(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C21H30N4O2S/c1-16-9-5-6-10-19(16)25-20-14-21(2,3)13-18(17(20)15-22-25)23-28(26,27)24-11-7-4-8-12-24/h5-6,9-10,15,18,23H,4,7-8,11-14H2,1-3H3
• InChIKey: HJIIHBZZCWBPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]piperidine-1-sulfonamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]piperidine-1-sulfonamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]piperidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.165358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1936724
• LogD (pH = 7.4): 3.1930954
• Log P: 3.193756
• 摩尔折射率: 112.9262 cm^3
• 极化性: 44.719273 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: 3.78
• LOG S: -5.36
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2