5-ethyl-2-{1-[2-(pyridin-2-yl)ethyl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 568594
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: c1(n(ccn1)CCc1ncccc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1CCc1ccccn1
• InChI: InChI=1S/C17H18N4/c1-2-14-6-7-16(20-13-14)17-19-10-12-21(17)11-8-15-5-3-4-9-18-15/h3-7,9-10,12-13H,2,8,11H2,1H3
• InChIKey: BIWRXUDIZALAHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{1-[2-(pyridin-2-yl)ethyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 5-ethyl-2-{1-[2-(pyridin-2-yl)ethyl]imidazol-2-yl}pyridine
• 别名: 5-ethyl-2-[1-(2-pyridin-2-ylethyl)-1H-imidazol-2-yl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8129828
• LogD (pH = 7.4): 3.0505335
• Log P: 3.0546753
• 摩尔折射率: 92.7573 cm^3
• 极化性: 32.366943 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -1.73
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5