3-[2-(3-cyanophenyl)-1H-imidazol-1-yl]-N-(2-ethylphenyl)propanamide

• ChemBase编号: 570293
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(n(ccn1)CCC(=O)Nc1c(CC)cccc1)c1cc(C#N)ccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCn1ccnc1c1cccc(c1)C#N
• InChI: InChI=1S/C21H20N4O/c1-2-17-7-3-4-9-19(17)24-20(26)10-12-25-13-11-23-21(25)18-8-5-6-16(14-18)15-22/h3-9,11,13-14H,2,10,12H2,1H3,(H,24,26)
• InChIKey: HPAALDUCWSYUSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-cyanophenyl)-1H-imidazol-1-yl]-N-(2-ethylphenyl)propanamide
• IUPAC传统名: 3-[2-(3-cyanophenyl)imidazol-1-yl]-N-(2-ethylphenyl)propanamide
• 别名: 3-[2-(3-cyanophenyl)-1H-imidazol-1-yl]-N-(2-ethylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.214138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4901538
• LogD (pH = 7.4): 4.046813
• Log P: 4.0666065
• 摩尔折射率: 113.4362 cm^3
• 极化性: 39.17319 Å^3
• 极化表面积: 70.71 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: 3.29
• LOG S: -4.79
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 6