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

• ChemBase编号: 738647
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NS(=O)(=O)CCC)(C)C
• Canonical SMILES: CCCS(=O)(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O2S/c1-5-10-25(23,24)21-17-11-19(3,4)12-18-16(17)13-20-22(18)15-8-6-14(2)7-9-15/h6-9,13,17,21H,5,10-12H2,1-4H3
• InChIKey: DJYVOYVVHUGBEZ-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]propane-1-sulfonamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]propane-1-sulfonamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.202471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3835294
• LogD (pH = 7.4): 3.3830051
• Log P: 3.383612
• 摩尔折射率: 101.6125 cm^3
• 极化性: 40.236187 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.5
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4