2-tert-butyl-7-(ethylsulfanyl)-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 95929
• 分子式: C13H15F3IN3S
• 平均质量: 429.2429796
• 单一同位素质量: 428.99835116
• SMILES: n12c(c(c(n1)C(C)(C)C)I)nc(cc2SCC)C(F)(F)F
• Canonical SMILES: CCSc1cc(nc2n1nc(c2I)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C13H15F3IN3S/c1-5-21-8-6-7(13(14,15)16)18-11-9(17)10(12(2,3)4)19-20(8)11/h6H,5H2,1-4H3
• InChIKey: RFSPBAZHICARMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-7-(ethylsulfanyl)-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 2-tert-butyl-7-(ethylsulfanyl)-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
• 别名: 2-(tert-butyl)-7-(ethylthio)-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

登记号

• MDL号: MFCD00126239
• PubChem SID: 162082578
• PubChem CID: 2780661

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.74704
• LogD (pH = 7.4): 5.7470603
• Log P: 5.747061
• 摩尔折射率: 97.8417 cm^3
• 极化性: 32.93621 Å^3
• 极化表面积: 30.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false