2-[2-(3-cyanophenyl)-1H-imidazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide

• ChemBase编号: 596212
• 分子式: C18H11F3N4O
• 平均质量: 356.3013496
• 单一同位素质量: 356.08849565
• SMILES: n1(c(ncc1)c1cc(C#N)ccc1)CC(=O)Nc1c(c(c(cc1)F)F)F
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1CC(=O)Nc1ccc(c(c1F)F)F
• InChI: InChI=1S/C18H11F3N4O/c19-13-4-5-14(17(21)16(13)20)24-15(26)10-25-7-6-23-18(25)12-3-1-2-11(8-12)9-22/h1-8H,10H2,(H,24,26)
• InChIKey: QYRDGXKPTYZGPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.343154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7576928
• LogD (pH = 7.4): 3.2824695
• Log P: 3.2997093
• 摩尔折射率: 99.7438 cm^3
• 极化性: 32.815624 Å^3
• 极化表面积: 70.71 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: 2.72
• LOG S: -4.39
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 4