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

• ChemBase编号: 420395
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1(c(nc(n1)C)COc1cnccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1COc1cccnc1)C
• InChI: InChI=1S/C16H16N4O/c1-12-5-3-6-14(9-12)20-16(18-13(2)19-20)11-21-15-7-4-8-17-10-15/h3-10H,11H2,1-2H3
• InChIKey: IWVSJFIHGCHGHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 81.5053 cm^3
• 极化性: 31.261534 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7320914
• LogD (pH = 7.4): 2.7979898
• Log P: 2.7989144

Provided by Chembridge

• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.94