ethyl 3-carbamoyl-6-(3-hydroxypropyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate

• ChemBase编号: 259555
• 分子式: C13H16N4O4
• 平均质量: 292.29054
• 单一同位素质量: 292.11715501
• SMILES: n12c(c(cn2)C(=O)N)ncc(c1C(=O)OCC)CCCO
• Canonical SMILES: OCCCc1cnc2n(c1C(=O)OCC)ncc2C(=O)N
• InChI: InChI=1S/C13H16N4O4/c1-2-21-13(20)10-8(4-3-5-18)6-15-12-9(11(14)19)7-16-17(10)12/h6-7,18H,2-5H2,1H3,(H2,14,19)
• InChIKey: HYEDGXWPFFCPPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-carbamoyl-6-(3-hydroxypropyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
• IUPAC传统名: ethyl 3-carbamoyl-6-(3-hydroxypropyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
• 别名: ethyl 3-carbamoyl-6-(3-hydroxypropyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate

登记号

• MDL号: MFCD11858088
• PubChem SID: 164315465
• PubChem CID: 39869115

理论计算性质

• Acid pKa: 12.314713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25022233
• LogD (pH = 7.4): -0.25021625
• Log P: -0.25022095
• 摩尔折射率: 85.6753 cm^3
• 极化性: 27.709913 Å^3
• 极化表面积: 119.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.063

产品相关信息

• 纯度: 95%