5-(1-methylcyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase编号: 13026
• 分子式: C12H10F3N3O2
• 平均质量: 285.2219096
• 单一同位素质量: 285.07251124
• SMILES: n12c(nc(cc1C(F)(F)F)C1(C)CC1)cc(n2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)nc(cc2C(F)(F)F)C1(C)CC1
• InChI: InChI=1S/C12H10F3N3O2/c1-11(2-3-11)7-5-8(12(13,14)15)18-9(16-7)4-6(17-18)10(19)20/h4-5H,2-3H2,1H3,(H,19,20)
• InChIKey: UVQZUXPEYVUBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methylcyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 5-(1-methylcyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 5-(1-Methyl-cyclopropyl)-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

登记号

• MDL号: MFCD03043652
• PubChem SID: 160976333
• PubChem CID: 3145956

理论计算性质

• Acid pKa: 3.13312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62132627
• LogD (pH = 7.4): -0.4950909
• Log P: 2.9614363
• 摩尔折射率: 73.0007 cm^3
• 极化性: 22.699734 Å^3
• 极化表面积: 67.49 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