N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-4-(trifluoromethyl)benzamide

• ChemBase编号: 390457
• 分子式: C15H16F3N3O
• 平均质量: 311.3022496
• 单一同位素质量: 311.12454681
• SMILES: n1c([nH]cc1C)C(NC(=O)c1ccc(C(F)(F)F)cc1)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O/c1-3-12(13-19-8-9(2)20-13)21-14(22)10-4-6-11(7-5-10)15(16,17)18/h4-8,12H,3H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: VIXKMGYVRHUJJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-4-(trifluoromethyl)benzamide
• 别名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.866986
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2469943
• LogD (pH = 7.4): 2.8108459
• Log P: 2.8272371
• 摩尔折射率: 76.5106 cm^3
• 极化性: 27.98235 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.79
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5