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

• ChemBase编号: 731864
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1(nc(nc1C)Cc1c(OC)cccc1)c1ncccc1
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)C)c1ccccn1
• InChI: InChI=1S/C16H16N4O/c1-12-18-15(11-13-7-3-4-8-14(13)21-2)19-20(12)16-9-5-6-10-17-16/h3-10H,11H2,1-2H3
• InChIKey: FPPXILGIZAXHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{3-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-1-yl}pyridine
• 别名: 2-[3-(2-methoxybenzyl)-5-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): 3.0471733
• LogD (pH = 7.4): 3.047374
• Log P: 3.0473764
• 摩尔折射率: 82.0006 cm^3
• 极化性: 30.588255 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.98
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4