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

• ChemBase编号: 791168
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: n1nn(cc1c1cnc(cc1)OC)CCc1n(cnn1)CC
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)CCc1nncn1CC
• InChI: InChI=1S/C14H17N7O/c1-3-20-10-16-18-13(20)6-7-21-9-12(17-19-21)11-4-5-14(22-2)15-8-11/h4-5,8-10H,3,6-7H2,1-2H3
• InChIKey: JEETZKSJDOFGPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8078138
• LogD (pH = 7.4): 0.80862385
• Log P: 0.8086342
• 摩尔折射率: 94.1577 cm^3
• 极化性: 31.50282 Å^3
• 极化表面积: 83.54 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: 6
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.89
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 6