5-(propan-2-yl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase编号: 13030
• 分子式: C11H14F3N3O2
• 平均质量: 277.2429696
• 单一同位素质量: 277.10381136
• SMILES: n12c(NC(CC1C(F)(F)F)C(C)C)cc(n2)C(=O)O
• Canonical SMILES: CC(C1CC(n2c(N1)cc(n2)C(=O)O)C(F)(F)F)C
• InChI: InChI=1S/C11H14F3N3O2/c1-5(2)6-3-8(11(12,13)14)17-9(15-6)4-7(16-17)10(18)19/h4-6,8,15H,3H2,1-2H3,(H,18,19)
• InChIKey: DYFYZGAIKLZWSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 5-isopropyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 5-Isopropyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

登记号

• MDL号: MFCD03044655
• PubChem SID: 160976337
• PubChem CID: 5767463

理论计算性质

• Acid pKa: 3.9164236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.62089545
• LogD (pH = 7.4): -0.9927591
• Log P: 2.2139766
• 摩尔折射率: 72.7238 cm^3
• 极化性: 22.284967 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false