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

• ChemBase编号: 549616
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1c(=O)n(ncc1N1CCN(CC1)C)CCn1nccc1
• Canonical SMILES: CN1CCN(CC1)c1cnn(c(=O)c1)CCn1cccn1
• InChI: InChI=1S/C14H20N6O/c1-17-5-7-18(8-6-17)13-11-14(21)20(16-12-13)10-9-19-4-2-3-15-19/h2-4,11-12H,5-10H2,1H3
• InChIKey: WEVYFQAENRSAIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.32097307
• 摩尔折射率: 93.5943 cm^3
• 极化性: 30.310019 Å^3
• 极化表面积: 56.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6545002
• LogD (pH = 7.4): -0.91128826

Provided by Chembridge

• Log P: -1.09
• LOG S: -1.68
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0