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

• ChemBase编号: 486945
• 分子式: C15H13FN4O
• 平均质量: 284.2883232
• 单一同位素质量: 284.10733928
• SMILES: n1(c2ncc(c3c(F)cccc3OC)cc2C)cnnc1
• Canonical SMILES: COc1cccc(c1c1cnc(c(c1)C)n1cnnc1)F
• InChI: InChI=1S/C15H13FN4O/c1-10-6-11(7-17-15(10)20-8-18-19-9-20)14-12(16)4-3-5-13(14)21-2/h3-9H,1-2H3
• InChIKey: NAXHVNQUXIMOEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluoro-6-methoxyphenyl)-3-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-(2-fluoro-6-methoxyphenyl)-3-methyl-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-(2-fluoro-6-methoxyphenyl)-3-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.292647
• LogD (pH = 7.4): 2.298348
• Log P: 2.2984211
• 摩尔折射率: 89.2362 cm^3
• 极化性: 29.8508 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.38
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3