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

• ChemBase编号: 778610
• 分子式: C15H16FN5
• 平均质量: 285.3194432
• 单一同位素质量: 285.13897376
• SMILES: n1(c(ncn1)CCn1c(ncc1)CC)c1ccc(cc1)F
• Canonical SMILES: CCc1nccn1CCc1ncnn1c1ccc(cc1)F
• InChI: InChI=1S/C15H16FN5/c1-2-14-17-8-10-20(14)9-7-15-18-11-19-21(15)13-5-3-12(16)4-6-13/h3-6,8,10-11H,2,7,9H2,1H3
• InChIKey: IPVBZHWVZPRCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-(4-fluorophenyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(2-ethylimidazol-1-yl)ethyl]-1-(4-fluorophenyl)-1,2,4-triazole
• 别名: 5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-(4-fluorophenyl)-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): 1.4844279
• LogD (pH = 7.4): 2.2816415
• Log P: 2.4787056
• 摩尔折射率: 79.3683 cm^3
• 极化性: 29.718716 Å^3
• 极化表面积: 48.53 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: 2.12
• LOG S: -3.09
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5