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

• ChemBase编号: 860676
• 分子式: C13H11F2N5
• 平均质量: 275.2567464
• 单一同位素质量: 275.09825182
• SMILES: n1(c(ncn1)C(n1cncc1)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncnc1C(n1cncc1)C
• InChI: InChI=1S/C13H11F2N5/c1-9(19-5-4-16-8-19)13-17-7-18-20(13)12-3-2-10(14)6-11(12)15/h2-9H,1H3
• InChIKey: RKEDJDIOCNSHBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-difluorophenyl)-5-[1-(1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,4-difluorophenyl)-5-[1-(imidazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-(2,4-difluorophenyl)-5-[1-(1H-imidazol-1-yl)ethyl]-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): 1.607781
• LogD (pH = 7.4): 2.0720398
• Log P: 2.1295583
• 摩尔折射率: 70.3116 cm^3
• 极化性: 25.938614 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.73
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3