methyl 7-hydroxy-2,5-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase编号: 61070
• 分子式: C10H11N3O3
• 平均质量: 221.21264
• 单一同位素质量: 221.08004123
• SMILES: n12c(c(c(n1)C)C(=O)OC)nc(cc2O)C
• Canonical SMILES: COC(=O)c1c(C)nn2c1nc(C)cc2O
• InChI: InChI=1S/C10H11N3O3/c1-5-4-7(14)13-9(11-5)8(6(2)12-13)10(15)16-3/h4,14H,1-3H3
• InChIKey: WHWHHBDGOTWBPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-hydroxy-2,5-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC传统名: methyl 7-hydroxy-2,5-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
• 别名: Methyl 7-hydroxy-2,5-dimethylpyrazolo-[1,5-a]pyrimidine-3-carboxylate; methyl 7-hydroxy-2,5-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate

登记号

• MDL号: MFCD13816228
• PubChem SID: 162026811
• PubChem CID: 43839797

理论计算性质

• Acid pKa: 8.301173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70421994
• LogD (pH = 7.4): 0.6544261
• Log P: 0.7049156
• 摩尔折射率: 66.2161 cm^3
• 极化性: 21.047235 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 2
• 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