6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 247688
• 分子式: C8H10N4O2
• 平均质量: 194.1906
• 单一同位素质量: 194.08037558
• SMILES: c1(nc(no1)CC)C1=NNC(=O)CC1
• Canonical SMILES: CCc1nc(on1)C1=NNC(=O)CC1
• InChI: InChI=1S/C8H10N4O2/c1-2-6-9-8(14-12-6)5-3-4-7(13)11-10-5/h2-4H2,1H3,(H,11,13)
• InChIKey: PQBCORDVTXTXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2,3,4,5-tetrahydropyridazin-3-one

登记号

• MDL号: MFCD18916543
• PubChem SID: 164303598
• PubChem CID: 56766714

理论计算性质

• Acid pKa: 11.660305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4770673
• LogD (pH = 7.4): 0.47704583
• Log P: 0.47706765
• 摩尔折射率: 48.978 cm^3
• 极化性: 17.750246 Å^3
• 极化表面积: 80.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.007

产品相关信息

• 纯度: 95%