2-methyl-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 308492
• 分子式: C9H14N4O
• 平均质量: 194.23366
• 单一同位素质量: 194.11676109
• SMILES: c1c(=O)n(ncc1N1CCNCC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCNCC1
• InChI: InChI=1S/C9H14N4O/c1-12-9(14)6-8(7-11-12)13-4-2-10-3-5-13/h6-7,10H,2-5H2,1H3
• InChIKey: JXXVCVQPIYYAEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(piperazin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-(1-piperazinyl)-3(2H)-pyridazinone

登记号

• CAS号: 159430-53-2
• MDL号: MFCD11053983

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.958773
• LogD (pH = 7.4): -2.468173
• Log P: -0.9336019
• 摩尔折射率: 55.3072 cm^3
• 极化性: 20.22426 Å^3
• 极化表面积: 47.94 Å^2