N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 500841
• 分子式: C17H19F4N3O
• 平均质量: 357.3458728
• 单一同位素质量: 357.14642512
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1cc(C(F)(F)F)cc(c1)F)C
• Canonical SMILES: Fc1cc(CNC(=O)C(n2ccnc2C(C)C)C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F4N3O/c1-10(2)15-22-4-5-24(15)11(3)16(25)23-9-12-6-13(17(19,20)21)8-14(18)7-12/h4-8,10-11H,9H2,1-3H3,(H,23,25)
• InChIKey: XRRMFRASSVBIHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.932377
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.702843
• LogD (pH = 7.4): 3.5209167
• Log P: 3.6535432
• 摩尔折射率: 85.6517 cm^3
• 极化性: 31.615536 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.79
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6