3-(2-ethyl-1H-imidazol-1-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide

• ChemBase编号: 435898
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1(c(ncc1)CC)CCC(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CCc1nccn1CCC(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C13H19N5O/c1-3-12-16-7-9-18(12)8-4-13(19)17(2)10-11-14-5-6-15-11/h5-7,9H,3-4,8,10H2,1-2H3,(H,14,15)
• InChIKey: XKOCERSJOMZYBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6877164
• LogD (pH = 7.4): -0.2850347
• Log P: -0.063372456
• 摩尔折射率: 72.2711 cm^3
• 极化性: 27.584536 Å^3
• 极化表面积: 66.81 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: -0.7
• LOG S: -1.82
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6