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

• ChemBase编号: 418508
• 分子式: C21H17F4N3O
• 平均质量: 403.3727928
• 单一同位素质量: 403.13077506
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1c(cc(cc1F)F)F)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(Cc1c(F)cc(cc1F)F)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C21H17F4N3O/c22-12-8-16(24)13(17(25)9-12)10-21(29)27-18-5-3-7-19-14(18)11-26-28(19)20-6-2-1-4-15(20)23/h1-2,4,6,8-9,11,18H,3,5,7,10H2,(H,27,29)
• InChIKey: ZQPASGYNFUBLJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.140013
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1616373
• LogD (pH = 7.4): 4.1617055
• Log P: 4.1617136
• 摩尔折射率: 100.1377 cm^3
• 极化性: 37.24952 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: 4.29
• LOG S: -6.67
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4