2-(methylsulfanyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 9521
• 分子式: C10H6F6N4OS
• 平均质量: 344.2362592
• 单一同位素质量: 344.01665115
• SMILES: c1c(nc2n(c1C(F)(F)F)nc(c2C(=O)N)SC)C(F)(F)F
• Canonical SMILES: CSc1nn2c(c1C(=O)N)nc(cc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H6F6N4OS/c1-22-8-5(6(17)21)7-18-3(9(11,12)13)2-4(10(14,15)16)20(7)19-8/h2H,1H3,(H2,17,21)
• InChIKey: LQPGMZRJIRKDEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 5,7-Bis(trifluoromethyl)-2-(methylthio)pyrazolo-[1,5-a]pyrimidine-3-carboxamide; 5,7-Bis(trifluoromethyl)-2-(methylthio)pyrazolo[1,5-a]pyrimidine-3-carboxamide 97%

登记号

• CAS号: 175203-36-8
• MDL号: MFCD00174394
• PubChem SID: 160972828
• PubChem CID: 2736163

理论计算性质

• Acid pKa: 11.671555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7878356
• LogD (pH = 7.4): 2.7878568
• Log P: 2.787836
• 摩尔折射率: 77.3773 cm^3
• 极化性: 23.217115 Å^3
• 极化表面积: 73.28 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

• 熔点: >250°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false