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

• ChemBase编号: 766782
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: c1(n(nc(n1)C)c1cc(ccc1)C)Cc1ncccc1
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1Cc1ccccn1)C
• InChI: InChI=1S/C16H16N4/c1-12-6-5-8-15(10-12)20-16(18-13(2)19-20)11-14-7-3-4-9-17-14/h3-10H,11H2,1-2H3
• InChIKey: OYNPYMXGHSQUMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl}pyridine
• IUPAC传统名: 2-{[5-methyl-2-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl}pyridine
• 别名: 2-{[3-methyl-1-(3-methylphenyl)-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): 3.4843986
• LogD (pH = 7.4): 3.5037527
• Log P: 3.5040054
• 摩尔折射率: 79.8931 cm^3
• 极化性: 30.523945 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: 2.81
• LOG S: -2.23
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3