2-(cyclobutylmethyl)-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 725798
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1c(=O)n(ncc1N1CCN(CC1)C)CC1CCC1
• Canonical SMILES: CN1CCN(CC1)c1cnn(c(=O)c1)CC1CCC1
• InChI: InChI=1S/C14H22N4O/c1-16-5-7-17(8-6-16)13-9-14(19)18(15-10-13)11-12-3-2-4-12/h9-10,12H,2-8,11H2,1H3
• InChIKey: IFYTXGQPDSELSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclobutylmethyl)-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(cyclobutylmethyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one
• 别名: 2-(cyclobutylmethyl)-5-(4-methyl-1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6588044
• LogD (pH = 7.4): 0.084278375
• Log P: 0.67459196
• 摩尔折射率: 77.1449 cm^3
• 极化性: 28.688438 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.01
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3