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

• ChemBase编号: 314259
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: S(=O)(=O)(c1ncn(c1)C)NC1c2c(n(nc2)c2c(C)cccc2)CC(C1)(C)C
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C20H25N5O2S/c1-14-7-5-6-8-17(14)25-18-10-20(2,3)9-16(15(18)11-22-25)23-28(26,27)19-12-24(4)13-21-19/h5-8,11-13,16,23H,9-10H2,1-4H3
• InChIKey: CPQOYDFEAMCRLK-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]-1-methyl-1H-imidazole-4-sulfonamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-1-methylimidazole-4-sulfonamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-methyl-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.404279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1654038
• LogD (pH = 7.4): 3.1624773
• Log P: 3.166282
• 摩尔折射率: 110.5301 cm^3
• 极化性: 42.865986 Å^3
• 极化表面积: 81.81 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: 2.73
• LOG S: -4.44
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 3