ethyl 2-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]acetate

• ChemBase编号: 403146
• 分子式: C13H14FN3O2
• 平均质量: 263.2675632
• 单一同位素质量: 263.10700492
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1nc(nn1c1ccc(cc1)F)C
• InChI: InChI=1S/C13H14FN3O2/c1-3-19-13(18)8-12-15-9(2)16-17(12)11-6-4-10(14)5-7-11/h4-7H,3,8H2,1-2H3
• InChIKey: YGAHSLHOIZRGSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]acetate
• IUPAC传统名: ethyl 2-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]acetate
• 别名: ethyl [1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4598114
• LogD (pH = 7.4): 2.4598322
• Log P: 2.4598324
• 摩尔折射率: 68.7371 cm^3
• 极化性: 26.112911 Å^3
• 极化表面积: 57.01 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.11
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 5