ethyl 3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate

• ChemBase编号: 261294
• 分子式: C11H12N4O3
• 平均质量: 248.23798
• 单一同位素质量: 248.09094026
• SMILES: c12n(c(cc(n2)C)C(=O)OCC)ncc1C(=O)N
• Canonical SMILES: Cc1cc(C(=O)OCC)n2c(n1)c(cn2)C(=O)N
• InChI: InChI=1S/C11H12N4O3/c1-3-18-11(17)8-4-6(2)14-10-7(9(12)16)5-13-15(8)10/h4-5H,3H2,1-2H3,(H2,12,16)
• InChIKey: ALCXDOCRMWYQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
• IUPAC传统名: ethyl 3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
• 别名: ethyl 3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate

登记号

• MDL号: MFCD12912845
• PubChem SID: 164317204
• PubChem CID: 45791762

理论计算性质

• Acid pKa: 12.291398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.084732674
• LogD (pH = 7.4): -0.08472592
• Log P: -0.08473087
• 摩尔折射率: 74.0949 cm^3
• 极化性: 23.385326 Å^3
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 198 - 200°C
• 疏水性(logP): 0.417

产品相关信息

• 纯度: 95%