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

• ChemBase编号: 767529
• 分子式: C15H13FN4O
• 平均质量: 284.2883232
• 单一同位素质量: 284.10733928
• SMILES: n1(c2ncc(c3c(ccc(c3)F)OC)c(c2)C)cnnc1
• Canonical SMILES: COc1ccc(cc1c1cnc(cc1C)n1cnnc1)F
• InChI: InChI=1S/C15H13FN4O/c1-10-5-15(20-8-18-19-9-20)17-7-13(10)12-6-11(16)3-4-14(12)21-2/h3-9H,1-2H3
• InChIKey: NANLEFZQTOISJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-(5-fluoro-2-methoxyphenyl)-4-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): 2.2782688
• LogD (pH = 7.4): 2.2981613
• Log P: 2.2984211
• 摩尔折射率: 89.2362 cm^3
• 极化性: 29.84505 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: 2.01
• LOG S: -2.99
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3