3-(2-ethyl-1H-imidazol-1-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 326420
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(c2c(CNC(=O)CCn3c(ncc3)CC)cccn2)cncc1
• Canonical SMILES: CCc1nccn1CCC(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C17H20N6O/c1-2-15-19-8-11-22(15)9-5-16(24)21-12-14-4-3-6-20-17(14)23-10-7-18-13-23/h3-4,6-8,10-11,13H,2,5,9,12H2,1H3,(H,21,24)
• InChIKey: XOBKXKHDFQJBRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2357435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54677105
• LogD (pH = 7.4): 0.677394
• Log P: 0.8982046
• 摩尔折射率: 101.1976 cm^3
• 极化性: 34.43868 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.45
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7