N-(2-{4-phenyl-5-[6-(trifluoromethyl)pyridin-3-yl]-1H-imidazol-1-yl}ethyl)acetamide

• ChemBase编号: 645626
• 分子式: C19H17F3N4O
• 平均质量: 374.3596896
• 单一同位素质量: 374.13544584
• SMILES: n1c(c(n(c1)CCNC(=O)C)c1cnc(C(F)(F)F)cc1)c1ccccc1
• Canonical SMILES: CC(=O)NCCn1cnc(c1c1ccc(nc1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C19H17F3N4O/c1-13(27)23-9-10-26-12-25-17(14-5-3-2-4-6-14)18(26)15-7-8-16(24-11-15)19(20,21)22/h2-8,11-12H,9-10H2,1H3,(H,23,27)
• InChIKey: BJQTUVZCYYSSGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-phenyl-5-[6-(trifluoromethyl)pyridin-3-yl]-1H-imidazol-1-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{4-phenyl-5-[6-(trifluoromethyl)pyridin-3-yl]imidazol-1-yl}ethyl)acetamide
• 别名: N-(2-{4-phenyl-5-[6-(trifluoromethyl)pyridin-3-yl]-1H-imidazol-1-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.950555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5665538
• LogD (pH = 7.4): 2.7436993
• Log P: 2.7466433
• 摩尔折射率: 94.5258 cm^3
• 极化性: 37.63341 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.87
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5