N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide

• ChemBase编号: 413072
• 分子式: C23H22F3N3O
• 平均质量: 413.4354896
• 单一同位素质量: 413.171497
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)Cc1c(c(ccc1F)F)F)(C)C
• Canonical SMILES: O=C(Cc1c(F)ccc(c1F)F)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C23H22F3N3O/c1-23(2)11-19(28-21(30)10-15-17(24)8-9-18(25)22(15)26)16-13-27-29(20(16)12-23)14-6-4-3-5-7-14/h3-9,13,19H,10-12H2,1-2H3,(H,28,30)
• InChIKey: PTBJVUPPLDGPKC-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-(2,3,6-trifluorophenyl)acetamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.848331
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.606002
• LogD (pH = 7.4): 4.606063
• Log P: 4.6060777
• 摩尔折射率: 108.945 cm^3
• 极化性: 41.140305 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: 4.91
• LOG S: -7.09
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4