3-{[1-(2,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}pyridine

• ChemBase编号: 551220
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: n1(c(ncn1)Cc1cnccc1)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1ncnc1Cc1cccnc1
• InChI: InChI=1S/C16H16N4/c1-12-5-6-15(13(2)8-12)20-16(18-11-19-20)9-14-4-3-7-17-10-14/h3-8,10-11H,9H2,1-2H3
• InChIKey: WAXFGZIEZNZFLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}pyridine
• IUPAC传统名: 3-{[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl}pyridine
• 别名: 3-{[1-(2,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9817913
• LogD (pH = 7.4): 3.1366158
• Log P: 3.1391196
• 摩尔折射率: 80.6819 cm^3
• 极化性: 30.52238 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.2
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3