2-[2-fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol

• ChemBase编号: 165566
• 分子式: C15H14FN9O
• 平均质量: 355.3297632
• 单一同位素质量: 355.13053433
• SMILES: n1(CC(Cn2ncnc2)(c2ccc(cc2F)n2ncnc2)O)cncn1
• Canonical SMILES: Fc1cc(ccc1C(Cn1cncn1)(Cn1cncn1)O)n1cncn1
• InChI: InChI=1S/C15H14FN9O/c16-14-3-12(25-11-19-8-22-25)1-2-13(14)15(26,4-23-9-17-6-20-23)5-24-10-18-7-21-24/h1-3,6-11,26H,4-5H2
• InChIKey: MMBHIHSCHXTGOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol
• IUPAC传统名: 2-[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
• 别名: α-[2-fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-α-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-Triazole-1-ethanol; Fluconazole USP Impurity B; 4-Defluoro-4-(1H-1,2,4-triazol-1-yl) Fluconazole

登记号

• CAS号: 871550-15-1
• PubChem SID: 162259699
• PubChem CID: 11624578

理论计算性质

• Acid pKa: 12.779696
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.1830032
• LogD (pH = 7.4): -0.18245363
• Log P: -0.1824448
• 摩尔折射率: 114.5189 cm^3
• 极化性: 33.34209 Å^3
• 极化表面积: 112.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D228850

4-Defluoro-4-(1H-1,2,4-triazol-1-yl) Fluconazole is an impurity of the antifungal agent Fluconazole (F421000).

参考文献

• Ramesh, B. et al.: J. Pharm. Res., 4, 1401 (2011)
• Al-Rimawi, F.: Jor. J. Chem., 4, 357 (2011)