benzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxo-1,6-dihydropyridazin-4-yl]piperazine-1-carboxylate

• ChemBase编号: 44135
• 分子式: C20H23ClN4O5
• 平均质量: 434.87342
• 单一同位素质量: 434.13569754
• SMILES: c1(c(=O)n(ncc1N1CCN(C(=O)OCc2ccccc2)CC1)CC(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)Cn1ncc(c(c1=O)Cl)N1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H23ClN4O5/c1-2-29-17(26)13-25-19(27)18(21)16(12-22-25)23-8-10-24(11-9-23)20(28)30-14-15-6-4-3-5-7-15/h3-7,12H,2,8-11,13-14H2,1H3
• InChIKey: ZZGGBXQOENHJLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxo-1,6-dihydropyridazin-4-yl]piperazine-1-carboxylate
• IUPAC传统名: benzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate
• 别名: Benzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxo-1,6-dihydropyridazin-4-yl]piperazine-1-carboxylate; 4-[5-Chloro-1-(2-ethoxy-2-oxoethyl)-6-oxo-1,6-dihydropyridazin-4-yl]piperazine, N1-CBZ protected; Benzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxo-1 ,6-dihydro-4-pyridazinyl]tetrahydro-1(2H)-pyrazine; benzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxo-1,6-dihydro-4-pyridazinyl]tetrahydro-1(2H)-pyrazinecarboxylate

登记号

• MDL号: MFCD09864828
• PubChem SID: 162048898
• PubChem CID: 42544121

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6615729
• LogD (pH = 7.4): 1.6615756
• Log P: 1.6615756
• 摩尔折射率: 111.5029 cm^3
• 极化性: 42.12284 Å^3
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 116 - 117 °C; 116-117°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%