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

• ChemBase编号: 685047
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2ccc(cc2)C)CC(C1)(C)C)N1CCCC1
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4O2S/c1-15-6-8-16(9-7-15)24-19-13-20(2,3)12-18(17(19)14-21-24)22-27(25,26)23-10-4-5-11-23/h6-9,14,18,22H,4-5,10-13H2,1-3H3
• InChIKey: NTWRRVXSIDTSGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.255836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.749105
• LogD (pH = 7.4): 2.7486508
• Log P: 2.7491875
• 摩尔折射率: 108.3252 cm^3
• 极化性: 42.87626 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: 3.22
• LOG S: -4.78
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2