3-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)propanamide

• ChemBase编号: 316844
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(n(ccn1)CCC(=O)Nc1c(C)cccc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1CCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C20H22N4O/c1-3-16-8-9-18(22-14-16)20-21-11-13-24(20)12-10-19(25)23-17-7-5-4-6-15(17)2/h4-9,11,13-14H,3,10,12H2,1-2H3,(H,23,25)
• InChIKey: SOPKRHYRNYGYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)propanamide
• IUPAC传统名: 3-[2-(5-ethylpyridin-2-yl)imidazol-1-yl]-N-(2-methylphenyl)propanamide
• 别名: 3-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.285496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8899117
• LogD (pH = 7.4): 3.8920815
• Log P: 3.8921094
• 摩尔折射率: 110.2269 cm^3
• 极化性: 38.215206 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: 3.05
• LOG S: -4.24
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6