(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile

• ChemBase编号: 167374
• 分子式: C13H12F2N4O
• 平均质量: 278.2573864
• 单一同位素质量: 278.09791746
• SMILES: [C@H]([C@](Cn1cncn1)(c1c(cc(cc1)F)F)O)(C)C#N
• Canonical SMILES: N#C[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C
• InChI: InChI=1S/C13H12F2N4O/c1-9(5-16)13(20,6-19-8-17-7-18-19)11-3-2-10(14)4-12(11)15/h2-4,7-9,20H,6H2,1H3/t9-,13+/m0/s1
• InChIKey: ZURMGBIMFHVPNC-TVQRCGJNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile
• IUPAC传统名: (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile
• 别名: [R-(R*,S*)]-β-(2,4-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanenitrile; (αS,βR)-β-(2,4-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanenitrile

登记号

• CAS号: 170862-36-9
• PubChem SID: 162261507
• PubChem CID: 9860445

理论计算性质

• Acid pKa: 12.405002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3335977
• LogD (pH = 7.4): 1.3338209
• Log P: 1.3338282
• 摩尔折射率: 79.3708 cm^3
• 极化性: 25.013176 Å^3
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Beige Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D446030

Used in the preparation of triazole antifungal agents.