ethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylate

• ChemBase编号: 55897
• 分子式: C16H15F4N3O2
• 平均质量: 357.3028128
• 单一同位素质量: 357.11003962
• SMILES: n12c(cc(n1)C(=O)OCC)NC(CC2C(F)(F)F)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)c1nn2c(c1)NC(CC2C(F)(F)F)c1ccc(cc1)F
• InChI: InChI=1S/C16H15F4N3O2/c1-2-25-15(24)12-8-14-21-11(9-3-5-10(17)6-4-9)7-13(16(18,19)20)23(14)22-12/h3-6,8,11,13,21H,2,7H2,1H3
• InChIKey: GCKMWSUSMCPJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
• IUPAC传统名: ethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
• 别名: Ethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate

登记号

• MDL号: MFCD04967321
• PubChem SID: 162060660
• PubChem CID: 19618245

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3395457
• LogD (pH = 7.4): 3.3395505
• Log P: 3.3395505
• 摩尔折射率: 93.3263 cm^3
• 极化性: 29.88855 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 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