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

• ChemBase编号: 826664
• 分子式: C15H12FN3O
• 平均质量: 269.2736832
• 单一同位素质量: 269.09644024
• SMILES: n1(c(nnc1)Cc1ccc(cc1)O)c1ccc(cc1)F
• Canonical SMILES: Oc1ccc(cc1)Cc1nncn1c1ccc(cc1)F
• InChI: InChI=1S/C15H12FN3O/c16-12-3-5-13(6-4-12)19-10-17-18-15(19)9-11-1-7-14(20)8-2-11/h1-8,10,20H,9H2
• InChIKey: OEYWTWZNVBTGTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8670435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5721762
• LogD (pH = 7.4): 2.5710256
• Log P: 2.5724998
• 摩尔折射率: 85.5825 cm^3
• 极化性: 28.143515 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.87
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3