4-ethyl-3-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 541657
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: c1(nc(CC2C(=O)NCCN2CC)on1)c1nnccc1
• Canonical SMILES: CCN1CCNC(=O)C1Cc1nc(no1)c1cccnn1
• InChI: InChI=1S/C13H16N6O2/c1-2-19-7-6-14-13(20)10(19)8-11-16-12(18-21-11)9-4-3-5-15-17-9/h3-5,10H,2,6-8H2,1H3,(H,14,20)
• InChIKey: HVANMPBRMIYJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-ethyl-3-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• 别名: 4-ethyl-3-{[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.395544
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1106882
• LogD (pH = 7.4): -0.2604782
• Log P: -0.22532684
• 摩尔折射率: 87.3171 cm^3
• 极化性: 28.898653 Å^3
• 极化表面积: 97.04 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: 7
• 质子供体: 1
• Log P: -0.88
• LOG S: -1.86
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4