3-(1H-imidazol-2-yl)-N-[(2,3,4-trifluorophenyl)methyl]benzamide

• ChemBase编号: 617418
• 分子式: C17H12F3N3O
• 平均质量: 331.2918896
• 单一同位素质量: 331.09324668
• SMILES: c1(c(c(CNC(=O)c2cc(c3ncc[nH]3)ccc2)ccc1F)F)F
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)NCc1ccc(c(c1F)F)F
• InChI: InChI=1S/C17H12F3N3O/c18-13-5-4-12(14(19)15(13)20)9-23-17(24)11-3-1-2-10(8-11)16-21-6-7-22-16/h1-8H,9H2,(H,21,22)(H,23,24)
• InChIKey: NLKVKRQXMGQPTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-N-[(2,3,4-trifluorophenyl)methyl]benzamide
• IUPAC传统名: 3-(1H-imidazol-2-yl)-N-[(2,3,4-trifluorophenyl)methyl]benzamide
• 别名: 3-(1H-imidazol-2-yl)-N-(2,3,4-trifluorobenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.620948
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4420547
• LogD (pH = 7.4): 3.077929
• Log P: 3.1064413
• 摩尔折射率: 93.3513 cm^3
• 极化性: 30.756847 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.09
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4