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

• ChemBase编号: 640665
• 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)c1c(C(F)(F)F)cccc1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C21H17F4N3O/c22-16-8-3-4-10-19(16)28-18-11-5-9-17(14(18)12-26-28)27-20(29)13-6-1-2-7-15(13)21(23,24)25/h1-4,6-8,10,12,17H,5,9,11H2,(H,27,29)
• InChIKey: ICCYJMPULXYONR-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-(trifluoromethyl)benzamide
• IUPAC传统名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(trifluoromethyl)benzamide
• 别名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.14567
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6312146
• LogD (pH = 7.4): 4.63129
• Log P: 4.631291
• 摩尔折射率: 101.4108 cm^3
• 极化性: 37.136806 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: 4.0
• LOG S: -6.92
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3