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

• ChemBase编号: 313358
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: c12c(C(NC(=O)Cc3c(ccc(c3)OC)OC)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)OC
• InChI: InChI=1S/C25H28FN3O3/c1-25(2)13-21(28-24(30)11-16-10-19(31-3)8-9-23(16)32-4)20-15-27-29(22(20)14-25)18-7-5-6-17(26)12-18/h5-10,12,15,21H,11,13-14H2,1-4H3,(H,28,30)
• InChIKey: HREOERVJOYACMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.594454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0052557
• LogD (pH = 7.4): 4.00533
• Log P: 4.0053315
• 摩尔折射率: 121.4386 cm^3
• 极化性: 46.81682 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.91
• LOG S: -6.6
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4