2-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide

• ChemBase编号: 375272
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: n1(c(ncc1)c1ncc(cc1)CC)CC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: CCc1ccc(nc1)c1nccn1CC(=O)Nc1ccc(cc1F)C
• InChI: InChI=1S/C19H19FN4O/c1-3-14-5-7-17(22-11-14)19-21-8-9-24(19)12-18(25)23-16-6-4-13(2)10-15(16)20/h4-11H,3,12H2,1-2H3,(H,23,25)
• InChIKey: BIMQCURNLWOCTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
• IUPAC传统名: 2-[2-(5-ethylpyridin-2-yl)imidazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
• 别名: 2-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.584232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7958941
• LogD (pH = 7.4): 3.7977476
• Log P: 3.7977986
• 摩尔折射率: 105.7439 cm^3
• 极化性: 36.01278 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.97
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5