ethyl 1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-methyl-1H-pyrazole-4-carboxylate

• ChemBase编号: 115545
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: c1(n2c(c(cn2)C(=O)OCC)C)[nH]c(=O)cc(n1)CC
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1nc(CC)cc(=O)[nH]1
• InChI: InChI=1S/C13H16N4O3/c1-4-9-6-11(18)16-13(15-9)17-8(3)10(7-14-17)12(19)20-5-2/h6-7H,4-5H2,1-3H3,(H,15,16,18)
• InChIKey: LXDICRZDGCCPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-methyl-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazole-4-carboxylate
• 别名: ethyl 1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-methyl-1H-pyrazole-4-carboxylate

登记号

• MDL号: MFCD11986627
• PubChem SID: 162101325
• PubChem CID: 33677687

理论计算性质

• Acid pKa: 10.830085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1268487
• LogD (pH = 7.4): 1.1267292
• Log P: 1.1268724
• 摩尔折射率: 85.4578 cm^3
• 极化性: 27.253302 Å^3
• 极化表面积: 85.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.95906

产品相关信息

• 纯度: 95+%