ethyl 5-hydroxy-5-(trifluoromethyl)-5H,8H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

• ChemBase编号: 253788
• 分子式: C9H9F3N4O3
• 平均质量: 278.1879696
• 单一同位素质量: 278.06267483
• SMILES: C1(n2c(NC=C1C(=O)OCC)nnc2)(C(F)(F)F)O
• Canonical SMILES: CCOC(=O)C1=CNc2n(C1(O)C(F)(F)F)cnn2
• InChI: InChI=1S/C9H9F3N4O3/c1-2-19-6(17)5-3-13-7-15-14-4-16(7)8(5,18)9(10,11)12/h3-4,18H,2H2,1H3,(H,13,15)
• InChIKey: QKYCHJBVUUHMAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-hydroxy-5-(trifluoromethyl)-5H,8H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 5-hydroxy-5-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• 别名: ethyl 5-hydroxy-5-(trifluoromethyl)-5,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD09389742
• PubChem SID: 164309698
• PubChem CID: 17476061

理论计算性质

• Acid pKa: 8.365162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3995155
• LogD (pH = 7.4): 0.35577655
• Log P: 0.4004121
• 摩尔折射率: 58.7764 cm^3
• 极化性: 20.541107 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.459

产品相关信息

• 纯度: 95%