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

• ChemBase编号: 95926
• 分子式: C11H10ClF3IN3
• 平均质量: 403.5698796
• 单一同位素质量: 402.95600768
• SMILES: n12c(c(c(n1)C(C)(C)C)I)nc(cc2Cl)C(F)(F)F
• Canonical SMILES: Ic1c2nc(cc(n2nc1C(C)(C)C)Cl)C(F)(F)F
• InChI: InChI=1S/C11H10ClF3IN3/c1-10(2,3)8-7(16)9-17-5(11(13,14)15)4-6(12)19(9)18-8/h4H,1-3H3
• InChIKey: WAHJZLLXPONJBB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00178916
• PubChem SID: 162082575
• PubChem CID: 2780657

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.09556
• LogD (pH = 7.4): 5.0955777
• Log P: 5.0955777
• 摩尔折射率: 85.8376 cm^3
• 极化性: 28.396805 Å^3
• 极化表面积: 30.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false