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

• ChemBase编号: 38033
• 分子式: C10H10F5N3O2
• 平均质量: 299.197316
• 单一同位素质量: 299.06931768
• SMILES: n12c(cc(n2)C(=O)O)NC(CC1C(C(F)(F)F)(F)F)C
• Canonical SMILES: CC1CC(n2c(N1)cc(n2)C(=O)O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C10H10F5N3O2/c1-4-2-6(9(11,12)10(13,14)15)18-7(16-4)3-5(17-18)8(19)20/h3-4,6,16H,2H2,1H3,(H,19,20)
• InChIKey: PLAYSRYCRLUCFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-7-(pentafluoroethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 5-methyl-7-(pentafluoroethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 5-Methyl-7-(pentafluoroethyl)-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

登记号

• MDL号: MFCD04967187
• PubChem SID: 161001340
• PubChem CID: 5740506

理论计算性质

• Acid pKa: 3.9168968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4342718
• LogD (pH = 7.4): -1.1794839
• Log P: 2.0271242
• 摩尔折射率: 68.3962 cm^3
• 极化性: 20.445127 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