5-(4-methylpiperazin-1-yl)-2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 831258
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1c(=O)n(ncc1N1CCN(CC1)C)CCC(=O)N1CCCC1
• Canonical SMILES: CN1CCN(CC1)c1cnn(c(=O)c1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C16H25N5O2/c1-18-8-10-19(11-9-18)14-12-16(23)21(17-13-14)7-4-15(22)20-5-2-3-6-20/h12-13H,2-11H2,1H3
• InChIKey: ZIOKBSXBJCOLGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylpiperazin-1-yl)-2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-methylpiperazin-1-yl)-2-[3-oxo-3-(pyrrolidin-1-yl)propyl]pyridazin-3-one
• 别名: 5-(4-methyl-1-piperazinyl)-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1227465
• LogD (pH = 7.4): -1.3796645
• Log P: -0.789351
• 摩尔折射率: 90.5425 cm^3
• 极化性: 33.604378 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.93
• LOG S: -1.19
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4