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

• ChemBase编号: 411334
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: n1c(nn(c1CCc1c(F)cccc1)CC)C1COCC1
• Canonical SMILES: CCn1nc(nc1CCc1ccccc1F)C1COCC1
• InChI: InChI=1S/C16H20FN3O/c1-2-20-15(8-7-12-5-3-4-6-14(12)17)18-16(19-20)13-9-10-21-11-13/h3-6,13H,2,7-11H2,1H3
• InChIKey: VDXPRUAZIAAKEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1458318
• LogD (pH = 7.4): 3.146218
• Log P: 3.146223
• 摩尔折射率: 91.4842 cm^3
• 极化性: 29.905668 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.18
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5