2-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 253713
• 分子式: C8H10F3N3
• 平均质量: 205.1803096
• 单一同位素质量: 205.082682
• SMILES: n12c(cc(n2)C)NCCC1C(F)(F)F
• Canonical SMILES: Cc1nn2c(c1)NCCC2C(F)(F)F
• InChI: InChI=1S/C8H10F3N3/c1-5-4-7-12-3-2-6(8(9,10)11)14(7)13-5/h4,6,12H,2-3H2,1H3
• InChIKey: TXOWANFTXFFOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 2-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
• 别名: 2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

登记号

• MDL号: MFCD04969259
• PubChem SID: 164309623
• PubChem CID: 16227985

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.97912407
• LogD (pH = 7.4): 0.9976025
• Log P: 0.99784327
• 摩尔折射率: 57.0167 cm^3
• 极化性: 16.090612 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 169 - 171°C
• 疏水性(logP): 1.825

产品相关信息

• 纯度: 95%