2-(2H-1,3-benzodioxol-5-yl)-N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 829820
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)Cc1cc2c(OCO2)cc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H27N3O3/c1-16-4-7-18(8-5-16)28-21-13-25(2,3)12-20(19(21)14-26-28)27-24(29)11-17-6-9-22-23(10-17)31-15-30-22/h4-10,14,20H,11-13,15H2,1-3H3,(H,27,29)
• InChIKey: KOKRVOVJLUBIBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.136013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.314551
• LogD (pH = 7.4): 4.3146257
• Log P: 4.3146267
• 摩尔折射率: 119.1039 cm^3
• 极化性: 46.35116 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 4.62
• LOG S: -6.38
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4