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

• ChemBase编号: 846061
• 分子式: C20H28N4O3S
• 平均质量: 404.52632
• 单一同位素质量: 404.18821178
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2ccc(cc2)OC)CC(C1)(C)C)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4O3S/c1-20(2)12-18(22-28(25,26)23-10-4-5-11-23)17-14-21-24(19(17)13-20)15-6-8-16(27-3)9-7-15/h6-9,14,18,22H,4-5,10-13H2,1-3H3
• InChIKey: KPMBRVXBDOEUAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.255834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0780125
• LogD (pH = 7.4): 2.077558
• Log P: 2.078095
• 摩尔折射率: 109.7472 cm^3
• 极化性: 43.634323 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.44
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3