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

• ChemBase编号: 41811
• 分子式: C11H3F6N5
• 平均质量: 319.1654392
• 单一同位素质量: 319.02926444
• SMILES: n12c(c(c(n2)CC#N)C#N)nc(cc1C(F)(F)F)C(F)(F)F
• Canonical SMILES: N#CCc1nn2c(c1C#N)nc(cc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H3F6N5/c12-10(13,14)7-3-8(11(15,16)17)22-9(20-7)5(4-19)6(21-22)1-2-18/h3H,1H2
• InChIKey: LHFMDQKRTYVJPL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 338786-45-1
• MDL号: MFCD00141799
• PubChem SID: 162046574
• PubChem CID: 2773939

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): 2.65211
• LogD (pH = 7.4): 2.6478977
• Log P: 2.6521647
• 摩尔折射率: 70.863 cm^3
• 极化性: 20.841625 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.405105
• 质子受体: 4

分子性质

理化性质

• 熔点: 138 - 140 °C; 138-140°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%