5-(5-fluoro-2-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 488438
• 分子式: C17H16FN3
• 平均质量: 281.3274432
• 单一同位素质量: 281.13282575
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)c1[nH]nc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C17H16FN3/c1-12-7-9-14(18)11-15(12)17-19-16(20-21-17)10-8-13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,19,20,21)
• InChIKey: OQFXZXHVZBEBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-fluoro-2-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(5-fluoro-2-methylphenyl)-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 5-(5-fluoro-2-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.595558
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.073628
• LogD (pH = 7.4): 5.0479856
• Log P: 5.074046
• 摩尔折射率: 93.226 cm^3
• 极化性: 31.056326 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.0
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4