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

• ChemBase编号: 37997
• 分子式: C9H5ClF3N3O2
• 平均质量: 279.6031096
• 单一同位素质量: 279.00223876
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)nc(c1Cl)C(=O)O
• Canonical SMILES: Cc1cc(n2c(n1)c(Cl)c(n2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C9H5ClF3N3O2/c1-3-2-4(9(11,12)13)16-7(14-3)5(10)6(15-16)8(17)18/h2H,1H3,(H,17,18)
• InChIKey: OWGWOFAOQYFJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 3-Chloro-5-methyl-7-(trifluoromethyl)pyrazolo-[1,5-a]pyrimidine-2-carboxylic acid; 3-Chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

登记号

• CAS号: 524036-11-1
• MDL号: MFCD02253966
• PubChem SID: 161001304
• PubChem CID: 1153121

理论计算性质

• Acid pKa: 2.997351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23537523
• LogD (pH = 7.4): -1.2452425
• Log P: 2.2296703
• 摩尔折射率: 65.9053 cm^3
• 极化性: 20.106798 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): 1.935

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%