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

• ChemBase编号: 463786
• 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)c1cc(c(cc1)OC)C)c1ncccc1
• Canonical SMILES: COc1ccc(cc1C)c1nc(nn1c1ccccn1)C
• InChI: InChI=1S/C16H16N4O/c1-11-10-13(7-8-14(11)21-3)16-18-12(2)19-20(16)15-6-4-5-9-17-15/h4-10H,1-3H3
• InChIKey: YWTCDPBWEANHAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5843248
• LogD (pH = 7.4): 3.5844047
• Log P: 3.5844057
• 摩尔折射率: 92.9808 cm^3
• 极化性: 31.26768 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: 3.18
• LOG S: -3.96
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3