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

• ChemBase编号: 254214
• 分子式: C9H6F3N3O
• 平均质量: 229.1586496
• 单一同位素质量: 229.04629649
• SMILES: n12c(c(c(n2)C)C=O)nccc1C(F)(F)F
• Canonical SMILES: O=Cc1c(C)nn2c1nccc2C(F)(F)F
• InChI: InChI=1S/C9H6F3N3O/c1-5-6(4-16)8-13-3-2-7(9(10,11)12)15(8)14-5/h2-4H,1H3
• InChIKey: ZYBYHCUUUQINQO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09802111
• PubChem SID: 164310124
• PubChem CID: 25581325

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.29465
• LogD (pH = 7.4): 1.2946942
• Log P: 1.2946948
• 摩尔折射率: 60.8003 cm^3
• 极化性: 17.454218 Å^3
• 极化表面积: 47.26 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): 1.733

产品相关信息

• 纯度: 95%