ethyl 1-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1H-pyrazole-4-carboxylate

• ChemBase编号: 277920
• 分子式: C12H12N6O2
• 平均质量: 272.26268
• 单一同位素质量: 272.10217365
• SMILES: c12c(n3ncc(c3)C(=O)OCC)ncnc1n(nc2)C
• Canonical SMILES: CCOC(=O)c1cnn(c1)c1ncnc2c1cnn2C
• InChI: InChI=1S/C12H12N6O2/c1-3-20-12(19)8-4-16-18(6-8)11-9-5-15-17(2)10(9)13-7-14-11/h4-7H,3H2,1-2H3
• InChIKey: PVANESFRXWNOCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-{1-methylpyrazolo[3,4-d]pyrimidin-4-yl}pyrazole-4-carboxylate
• 别名: ethyl 1-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1H-pyrazole-4-carboxylate

登记号

• MDL号: MFCD19982454
• PubChem SID: 164333830
• PubChem CID: 53621918

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9040802
• LogD (pH = 7.4): 0.9044912
• Log P: 0.90449643
• 摩尔折射率: 83.3551 cm^3
• 极化性: 26.699375 Å^3
• 极化表面积: 87.72 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

• 疏水性(logP): 0.492

产品相关信息

• 纯度: 95%