N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(4-fluorophenyl)acetamide

• ChemBase编号: 618292
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)Cc1ccc(F)cc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3O/c1-23(2)13-20(26-22(28)12-16-8-10-17(24)11-9-16)19-15-25-27(21(19)14-23)18-6-4-3-5-7-18/h3-11,15,20H,12-14H2,1-2H3,(H,26,28)
• InChIKey: KQDBZEJKRYVVEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.817407
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.320598
• LogD (pH = 7.4): 4.320673
• Log P: 4.320674
• 摩尔折射率: 108.5122 cm^3
• 极化性: 41.77499 Å^3
• 极化表面积: 46.92 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: 4.7
• LOG S: -6.7
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4