ethyl 5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase编号: 38026
• 分子式: C11H10F3N3O2
• 平均质量: 273.2112096
• 单一同位素质量: 273.07251124
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1nc(C)cc2C(F)(F)F
• InChI: InChI=1S/C11H10F3N3O2/c1-3-19-10(18)7-5-15-17-8(11(12,13)14)4-6(2)16-9(7)17/h4-5H,3H2,1-2H3
• InChIKey: ZVXMRVPNSIEQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC传统名: ethyl 5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• 别名: Ethyl 5-methyl-7-(trifluoromethyl)pyrazolo-[1,5-a]pyrimidine-3-carboxylate

登记号

• MDL号: MFCD03757333
• PubChem SID: 161001333
• PubChem CID: 903864

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9424752
• LogD (pH = 7.4): 1.9424773
• Log P: 1.9424773
• 摩尔折射率: 70.9902 cm^3
• 极化性: 21.814089 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false