5-(2-ethoxypyridin-3-yl)-3-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 862244
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1(c2ncc(c3c(nccc3)OCC)cc2C)cnnc1
• Canonical SMILES: CCOc1ncccc1c1cnc(c(c1)C)n1cnnc1
• InChI: InChI=1S/C15H15N5O/c1-3-21-15-13(5-4-6-16-15)12-7-11(2)14(17-8-12)20-9-18-19-10-20/h4-10H,3H2,1-2H3
• InChIKey: FCEISOUJSNRHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethoxypyridin-3-yl)-3-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-(2-ethoxypyridin-3-yl)-3-methyl-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 2-ethoxy-5'-methyl-6'-(4H-1,2,4-triazol-4-yl)-3,3'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8819565
• LogD (pH = 7.4): 1.8892189
• Log P: 1.8893123
• 摩尔折射率: 91.925 cm^3
• 极化性: 31.144566 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.82
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4