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

• ChemBase编号: 95928
• 分子式: C11H14F3N5
• 平均质量: 273.2575696
• 单一同位素质量: 273.12013013
• SMILES: n12c(cc(n1)C(C)(C)C)nc(cc2NN)C(F)(F)F
• Canonical SMILES: NNc1cc(nc2n1nc(c2)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C11H14F3N5/c1-10(2,3)6-4-8-16-7(11(12,13)14)5-9(17-15)19(8)18-6/h4-5,17H,15H2,1-3H3
• InChIKey: OWFFAVVLMMHFPK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 655235-56-6
• MDL号: MFCD00209373
• PubChem SID: 162082577
• PubChem CID: 2780660

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2699733
• LogD (pH = 7.4): 3.3277235
• Log P: 3.3285117
• 摩尔折射率: 76.6292 cm^3
• 极化性: 23.447018 Å^3
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%