5-ethyl-2-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 659511
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: c1(n(ccn1)CCn1cnnc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1CCn1cnnc1
• InChI: InChI=1S/C14H16N6/c1-2-12-3-4-13(16-9-12)14-15-5-6-20(14)8-7-19-10-17-18-11-19/h3-6,9-11H,2,7-8H2,1H3
• InChIKey: VERPYUHLCKPBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 5-ethyl-2-{1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl}pyridine
• 别名: 5-ethyl-2-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1734352
• LogD (pH = 7.4): 1.1758347
• Log P: 1.1758653
• 摩尔折射率: 88.2811 cm^3
• 极化性: 29.172123 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.7
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5