N-{4-[2-(3-cyanophenyl)-1H-imidazol-1-yl]-2-methylphenyl}butanamide

• ChemBase编号: 484946
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: n1(c(ncc1)c1cc(C#N)ccc1)c1cc(c(NC(=O)CCC)cc1)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1C)n1ccnc1c1cccc(c1)C#N
• InChI: InChI=1S/C21H20N4O/c1-3-5-20(26)24-19-9-8-18(12-15(19)2)25-11-10-23-21(25)17-7-4-6-16(13-17)14-22/h4,6-13H,3,5H2,1-2H3,(H,24,26)
• InChIKey: NTAVEUQKSHQHGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(3-cyanophenyl)-1H-imidazol-1-yl]-2-methylphenyl}butanamide
• IUPAC传统名: N-{4-[2-(3-cyanophenyl)imidazol-1-yl]-2-methylphenyl}butanamide
• 别名: N-{4-[2-(3-cyanophenyl)-1H-imidazol-1-yl]-2-methylphenyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.920713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.108044
• LogD (pH = 7.4): 4.503804
• Log P: 4.513513
• 摩尔折射率: 123.9617 cm^3
• 极化性: 39.865753 Å^3
• 极化表面积: 70.71 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: 4.43
• LOG S: -5.76
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 5