5-[1-(2,5-difluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-ethylpyrimidine

• ChemBase编号: 565650
• 分子式: C15H13F2N5
• 平均质量: 301.2940264
• 单一同位素质量: 301.11390188
• SMILES: n1(c(nc(n1)C)c1cnc(nc1)CC)c1cc(ccc1F)F
• Canonical SMILES: CCc1ncc(cn1)c1nc(nn1c1cc(F)ccc1F)C
• InChI: InChI=1S/C15H13F2N5/c1-3-14-18-7-10(8-19-14)15-20-9(2)21-22(15)13-6-11(16)4-5-12(13)17/h4-8H,3H2,1-2H3
• InChIKey: XGBBQEOZHZYTPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4174156
• LogD (pH = 7.4): 3.4174552
• Log P: 3.4174557
• 摩尔折射率: 89.6682 cm^3
• 极化性: 29.73526 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.95
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3