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

• ChemBase编号: 676140
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1(c2c(C(NS(=O)(=O)C3CC3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NS(=O)(=O)C1CC1
• InChI: InChI=1S/C19H25N3O2S/c1-13-6-4-5-7-17(13)22-18-11-19(2,3)10-16(15(18)12-20-22)21-25(23,24)14-8-9-14/h4-7,12,14,16,21H,8-11H2,1-3H3
• InChIKey: YOFFIGAPGGWMPI-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]cyclopropanesulfonamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]cyclopropanesulfonamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.287933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1219544
• LogD (pH = 7.4): 3.1215367
• Log P: 3.1220353
• 摩尔折射率: 99.6749 cm^3
• 极化性: 39.50898 Å^3
• 极化表面积: 63.99 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: 3.6
• LOG S: -4.89
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3