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

• ChemBase编号: 352177
• 分子式: C15H13FN4O
• 平均质量: 284.2883232
• 单一同位素质量: 284.10733928
• SMILES: c1(n2cnnc2)c(c2c(ccc(c2)OC)F)cc(cn1)C
• Canonical SMILES: COc1ccc(c(c1)c1cc(C)cnc1n1cnnc1)F
• InChI: InChI=1S/C15H13FN4O/c1-10-5-13(12-6-11(21-2)3-4-14(12)16)15(17-7-10)20-8-18-19-9-20/h3-9H,1-2H3
• InChIKey: VHMVXQSYMFYMSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluoro-5-methoxyphenyl)-5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 3-(2-fluoro-5-methoxyphenyl)-5-methyl-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 3-(2-fluoro-5-methoxyphenyl)-5-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): 2.2883995
• LogD (pH = 7.4): 2.2982934
• Log P: 2.2984211
• 摩尔折射率: 89.2362 cm^3
• 极化性: 29.85191 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: 2.6
• LOG S: -3.49
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3