5-(4-methylpiperazin-1-yl)-2-[2-(oxolan-3-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 608506
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1c(=O)n(ncc1N1CCN(CC1)C)CCC1COCC1
• Canonical SMILES: CN1CCN(CC1)c1cnn(c(=O)c1)CCC1COCC1
• InChI: InChI=1S/C15H24N4O2/c1-17-5-7-18(8-6-17)14-10-15(20)19(16-11-14)4-2-13-3-9-21-12-13/h10-11,13H,2-9,12H2,1H3
• InChIKey: HOFFOEDGWAPODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylpiperazin-1-yl)-2-[2-(oxolan-3-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-methylpiperazin-1-yl)-2-[2-(oxolan-3-yl)ethyl]pyridazin-3-one
• 别名: 5-(4-methyl-1-piperazinyl)-2-[2-(tetrahydro-3-furanyl)ethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4621632
• LogD (pH = 7.4): -0.7190807
• Log P: -0.12876716
• 摩尔折射率: 83.8954 cm^3
• 极化性: 31.234573 Å^3
• 极化表面积: 48.38 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: -0.18
• LOG S: -2.49
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4