5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 35809
• 分子式: C9H6F3N3O2
• 平均质量: 245.1580496
• 单一同位素质量: 245.04121111
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)O
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C9H6F3N3O2/c1-4-2-6(9(10,11)12)15-7(14-4)5(3-13-15)8(16)17/h2-3H,1H3,(H,16,17)
• InChIKey: DAMOOHCQZZFUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid; 5-Methyl-7-(trifluoromethyl)pyrazolo-[1,5-a]pyrimidine-3-carboxylic acid

登记号

• CAS号: 695191-64-1
• MDL号: MFCD02253977
• PubChem SID: 160999116
• PubChem CID: 4572525

理论计算性质

• Acid pKa: 3.4665267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.785438
• LogD (pH = 7.4): -2.1457422
• Log P: 1.2397753
• 摩尔折射率: 61.4725 cm^3
• 极化性: 18.03869 Å^3
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.821

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%