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

• ChemBase编号: 95927
• 分子式: C11H10Cl2F3N3
• 平均质量: 312.1184096
• 单一同位素质量: 311.02038736
• SMILES: n12c(c(c(n1)C(C)(C)C)Cl)nc(cc2Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(nc2n1nc(c2Cl)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C11H10Cl2F3N3/c1-10(2,3)8-7(13)9-17-5(11(14,15)16)4-6(12)19(9)18-8/h4H,1-3H3
• InChIKey: QSEWYXDQWOGHNV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00178917
• PubChem SID: 162082576
• PubChem CID: 534765

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.770667
• LogD (pH = 7.4): 4.770678
• Log P: 4.770678
• 摩尔折射率: 77.2799 cm^3
• 极化性: 24.914766 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