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

• ChemBase编号: 9522
• 分子式: C10H4F6N4S
• 平均质量: 326.2209792
• 单一同位素质量: 326.00608647
• SMILES: c1c(nc2n(c1C(F)(F)F)nc(c2C#N)SC)C(F)(F)F
• Canonical SMILES: N#Cc1c(SC)nn2c1nc(cc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H4F6N4S/c1-21-8-4(3-17)7-18-5(9(11,12)13)2-6(10(14,15)16)20(7)19-8/h2H,1H3
• InChIKey: VCKIBRTVNGRWOF-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-carbonitrile
• IUPAC传统名: 2-(methylsulfanyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• 别名: 5,7-Bis(trifluoromethyl)-3-cyano-2-(methylthio)pyrazolo[1,5-a]pyrimidine 97%; 5,7-Bis(trifluoromethyl)-3-cyano-2-(methylthio)-pyrazolo[1,5-a]pyrimidine

登记号

• CAS号: 174842-48-9
• MDL号: MFCD00174391
• PubChem SID: 160972829
• PubChem CID: 2736142

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7932913
• LogD (pH = 7.4): 3.7932918
• Log P: 3.7932918
• 摩尔折射率: 74.0205 cm^3
• 极化性: 22.087519 Å^3
• 极化表面积: 53.98 Å^2
• 可自由旋转的化学键: 3
• 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