3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole

• ChemBase编号: 6082
• 分子式: C14H10FN3
• 平均质量: 239.2477032
• 单一同位素质量: 239.08587556
• SMILES: c1cc(F)ccc1c1[nH]c(nn1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C14H10FN3/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,(H,16,17,18)
• InChIKey: KMGPJKOKSYGMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole
• IUPAC传统名: 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole
• 别名: 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole

登记号

• PubChem SID: 99444941; 160969507
• PubChem CID: 12195517

理论计算性质

JChem

• Acid pKa: 9.47831
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0862794
• LogD (pH = 7.4): 3.0833938
• Log P: 3.0865667
• 摩尔折射率: 89.6486 cm^3
• 极化性: 26.449955 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.32
• LOG S: -3.38
• 溶解度: 9.92e-02 g/l

详细说明

DrugBank - DB08470

Drug information: experimental