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

• ChemBase编号: 837998
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1(c(nnc1)Cc1cnccc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1cnnc1Cc1cccnc1)OC
• InChI: InChI=1S/C16H16N4O2/c1-21-13-5-6-15(22-2)14(9-13)20-11-18-19-16(20)8-12-4-3-7-17-10-12/h3-7,9-11H,8H2,1-2H3
• InChIKey: SPTYIEYJMSAQMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0442151
• LogD (pH = 7.4): 1.1978691
• Log P: 1.2003483
• 摩尔折射率: 94.1547 cm^3
• 极化性: 32.02818 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.55
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 5