3-(6-methoxypyridin-3-yl)-5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 738343
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: n1(c2ncc(cc2c2cnc(cc2)OC)C)cnnc1
• Canonical SMILES: COc1ccc(cn1)c1cc(C)cnc1n1cnnc1
• InChI: InChI=1S/C14H13N5O/c1-10-5-12(11-3-4-13(20-2)15-7-11)14(16-6-10)19-8-17-18-9-19/h3-9H,1-2H3
• InChIKey: HUOUBZASAKGQDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxypyridin-3-yl)-5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 3-(6-methoxypyridin-3-yl)-5-methyl-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 6'-methoxy-5-methyl-2-(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): 1.5192791
• LogD (pH = 7.4): 1.5323353
• Log P: 1.5325043
• 摩尔折射率: 87.1764 cm^3
• 极化性: 29.299562 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.4
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 3