methyl 4-{4-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]piperazin-1-yl}benzoate

• ChemBase编号: 726754
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H22N4O4/c1-27-19(26)14-2-6-16(7-3-14)22-10-12-23(13-11-22)18(25)9-5-15-4-8-17(24)21-20-15/h2-4,6-8H,5,9-13H2,1H3,(H,21,24)
• InChIKey: DKBAWLFWZVFZKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• Acid pKa: 10.502823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91005474
• LogD (pH = 7.4): 0.9097875
• Log P: 0.9100914
• 摩尔折射率: 101.5202 cm^3
• 极化性: 37.640488 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.36
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 6