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

• ChemBase编号: 750772
• 分子式: C15H13FN4
• 平均质量: 268.2889232
• 单一同位素质量: 268.11242466
• SMILES: n1(c2nc(c(c3cc(c(cc3)C)F)cc2)C)cnnc1
• Canonical SMILES: Cc1nc(ccc1c1ccc(c(c1)F)C)n1cnnc1
• InChI: InChI=1S/C15H13FN4/c1-10-3-4-12(7-14(10)16)13-5-6-15(19-11(13)2)20-8-17-18-9-20/h3-9H,1-2H3
• InChIKey: BUSIPLLVWWZOFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5627
• LogD (pH = 7.4): 2.5871418
• Log P: 2.5874627
• 摩尔折射率: 87.3645 cm^3
• 极化性: 29.084465 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.49
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2