5-ethyl-2-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase编号: 738820
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: c1(nnn(c1)CCc1nc[nH]c1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nnn(c1)CCc1c[nH]cn1
• InChI: InChI=1S/C14H16N6/c1-2-11-3-4-13(16-7-11)14-9-20(19-18-14)6-5-12-8-15-10-17-12/h3-4,7-10H,2,5-6H2,1H3,(H,15,17)
• InChIKey: WJONBNYWALGVAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 5-ethyl-2-{1-[2-(1H-imidazol-4-yl)ethyl]-1,2,3-triazol-4-yl}pyridine
• 别名: 5-ethyl-2-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyridine

理论计算性质

JChem

• Acid pKa: 14.373456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2604104
• LogD (pH = 7.4): 2.0341887
• Log P: 2.1039615
• 摩尔折射率: 86.9405 cm^3
• 极化性: 29.862871 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 0.83
• LOG S: -1.87
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5