ethyl 4-{2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 847718
• 分子式: C17H26N6O4
• 平均质量: 378.42614
• 单一同位素质量: 378.20155334
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cn1ncc(cc1=O)N1CCNCC1
• InChI: InChI=1S/C17H26N6O4/c1-2-27-17(26)22-9-7-21(8-10-22)16(25)13-23-15(24)11-14(12-19-23)20-5-3-18-4-6-20/h11-12,18H,2-10,13H2,1H3
• InChIKey: IIGDMUGBPLNDLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[6-oxo-4-(piperazin-1-yl)pyridazin-1-yl]acetyl}piperazine-1-carboxylate
• 别名: ethyl 4-[(6-oxo-4-piperazin-1-ylpyridazin-1(6H)-yl)acetyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.590886
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.790265
• LogD (pH = 7.4): -3.2996674
• Log P: -1.7650961
• 摩尔折射率: 99.7009 cm^3
• 极化性: 37.437572 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.12
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5