1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[2-(1,2-oxazolidin-2-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 443767
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1(c(nc(n1)CC(C)C)CCN1OCCC1)c1ccc(cc1)F
• Canonical SMILES: CC(Cc1nn(c(n1)CCN1CCCO1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H23FN4O/c1-13(2)12-16-19-17(8-10-21-9-3-11-23-21)22(20-16)15-6-4-14(18)5-7-15/h4-7,13H,3,8-12H2,1-2H3
• InChIKey: PTYVYDMUWIYXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[2-(1,2-oxazolidin-2-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[2-(1,2-oxazolidin-2-yl)ethyl]-1,2,4-triazole
• 别名: 1-(4-fluorophenyl)-3-isobutyl-5-(2-isoxazolidin-2-ylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2749422
• LogD (pH = 7.4): 3.2751443
• Log P: 3.275147
• 摩尔折射率: 88.6288 cm^3
• 极化性: 34.082043 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.56
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6