(4-methoxyphenyl)[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methanol

• ChemBase编号: 584558
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(n(nc(n1)C)c1ncccc1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(c1nc(nn1c1ccccn1)C)O
• InChI: InChI=1S/C16H16N4O2/c1-11-18-16(20(19-11)14-5-3-4-10-17-14)15(21)12-6-8-13(22-2)9-7-12/h3-10,15,21H,1-2H3
• InChIKey: LOTSHLUQRWBAHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methoxyphenyl)[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methanol
• IUPAC传统名: (4-methoxyphenyl)[5-methyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methanol
• 别名: (4-methoxyphenyl)(3-methyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methanol

理论计算性质

JChem

• Acid pKa: 12.662105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.339333
• LogD (pH = 7.4): 2.33936
• Log P: 2.3393629
• 摩尔折射率: 83.3388 cm^3
• 极化性: 31.286396 Å^3
• 极化表面积: 73.06 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.05
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4