3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 665712
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1(c(ncc1)CC)CCC(=O)N(Cc1cnccc1)C
• Canonical SMILES: CCc1nccn1CCC(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C15H20N4O/c1-3-14-17-8-10-19(14)9-6-15(20)18(2)12-13-5-4-7-16-11-13/h4-5,7-8,10-11H,3,6,9,12H2,1-2H3
• InChIKey: CFTAIPBYKGEIGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-methyl-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30198196
• LogD (pH = 7.4): 0.56630886
• Log P: 0.7642587
• 摩尔折射率: 77.8324 cm^3
• 极化性: 29.854435 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 0.03
• LOG S: -1.22
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6