5-[2-(3-fluorophenyl)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 611192
• 分子式: C18H18FN3
• 平均质量: 295.3540232
• 单一同位素质量: 295.14847581
• SMILES: n1c(n[nH]c1CCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)CCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H18FN3/c19-16-8-4-7-15(13-16)10-12-18-20-17(21-22-18)11-9-14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,20,21,22)
• InChIKey: KJLKEWMCUBZYFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.02
• 极化表面积: 41.57 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.871353
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.956421
• LogD (pH = 7.4): 4.9571033
• Log P: 4.9572563
• 摩尔折射率: 86.8468 cm^3
• 极化性: 32.143536 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6