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

• ChemBase编号: 95881
• 分子式: C12H14F3N3
• 平均质量: 257.2548696
• 单一同位素质量: 257.11398212
• SMILES: n12c(cc(nc1cc(n2)C(C)(C)C)C)C(F)(F)F
• Canonical SMILES: Cc1nc2cc(nn2c(c1)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C12H14F3N3/c1-7-5-9(12(13,14)15)18-10(16-7)6-8(17-18)11(2,3)4/h5-6H,1-4H3
• InChIKey: PNQOIYSVVUIASJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02682098
• PubChem SID: 162082530
• PubChem CID: 2780575

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.512976
• LogD (pH = 7.4): 3.5130975
• Log P: 3.513099
• 摩尔折射率: 72.5102 cm^3
• 极化性: 22.580753 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: true