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

• ChemBase编号: 38027
• 分子式: C9H11F2N3O2
• 平均质量: 231.1993464
• 单一同位素质量: 231.08193305
• SMILES: n12c(cc(n1)C(=O)O)NC(CC2C(F)F)C
• Canonical SMILES: FC(C1CC(C)Nc2n1nc(c2)C(=O)O)F
• InChI: InChI=1S/C9H11F2N3O2/c1-4-2-6(8(10)11)14-7(12-4)3-5(13-14)9(15)16/h3-4,6,8,12H,2H2,1H3,(H,15,16)
• InChIKey: QRBDCVYZAXZQLN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04967190
• PubChem SID: 161001334
• PubChem CID: 5741981

理论计算性质

• Acid pKa: 3.917002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.75508404
• LogD (pH = 7.4): -2.3688607
• Log P: 0.8377209
• 摩尔折射率: 62.8385 cm^3
• 极化性: 18.785732 Å^3
• 极化表面积: 67.15 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): 1.193

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%