1-phenyl-1-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethan-1-ol

• ChemBase编号: 752663
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: c1(n(nc(n1)c1ccccc1)c1ncccc1)C(c1ccccc1)(O)C
• Canonical SMILES: CC(c1nc(nn1c1ccccn1)c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C21H18N4O/c1-21(26,17-12-6-3-7-13-17)20-23-19(16-10-4-2-5-11-16)24-25(20)18-14-8-9-15-22-18/h2-15,26H,1H3
• InChIKey: IUYIDQQKIADTJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-1-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethan-1-ol
• IUPAC传统名: 1-phenyl-1-[5-phenyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]ethanol
• 别名: 1-phenyl-1-(3-phenyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethanol

理论计算性质

JChem

• Acid pKa: 12.558708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.514785
• LogD (pH = 7.4): 4.514806
• Log P: 4.514809
• 摩尔折射率: 112.5766 cm^3
• 极化性: 39.140217 Å^3
• 极化表面积: 63.83 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: 1
• Log P: 3.11
• LOG S: -4.36
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4