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

• ChemBase编号: 789311
• 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)c2c(C)cccc2)CC(C1)(C)C)N1CCOCC1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NS(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C20H28N4O3S/c1-15-6-4-5-7-18(15)24-19-13-20(2,3)12-17(16(19)14-21-24)22-28(25,26)23-8-10-27-11-9-23/h4-7,14,17,22H,8-13H2,1-3H3
• InChIKey: LCSCCZUXBBEKLY-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]morpholine-4-sulfonamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]morpholine-4-sulfonamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]morpholine-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.113777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1248057
• LogD (pH = 7.4): 2.1241457
• Log P: 2.1248896
• 摩尔折射率: 109.8587 cm^3
• 极化性: 43.576405 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.06
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2