3-{[1-(3-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}phenol

• ChemBase编号: 498269
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: n1(nc(nc1Cc1cc(O)ccc1)c1ccccc1)c1c(cncc1)C
• Canonical SMILES: Oc1cccc(c1)Cc1nc(nn1c1ccncc1C)c1ccccc1
• InChI: InChI=1S/C21H18N4O/c1-15-14-22-11-10-19(15)25-20(13-16-6-5-9-18(26)12-16)23-21(24-25)17-7-3-2-4-8-17/h2-12,14,26H,13H2,1H3
• InChIKey: YVLGMUABFOCTAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.950192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.686093
• LogD (pH = 7.4): 4.214044
• Log P: 4.6807814
• 摩尔折射率: 113.0327 cm^3
• 极化性: 39.655212 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: 4.07
• LOG S: -4.6
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4