N-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 502401
• 分子式: C9H11N5O3S
• 平均质量: 269.28034
• 单一同位素质量: 269.05826024
• SMILES: c1(nc(on1)CCNS(=O)(=O)C)c1nnccc1
• Canonical SMILES: CS(=O)(=O)NCCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C9H11N5O3S/c1-18(15,16)11-6-4-8-12-9(14-17-8)7-3-2-5-10-13-7/h2-3,5,11H,4,6H2,1H3
• InChIKey: SFHSKVOHRGDQIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.833517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.83790886
• LogD (pH = 7.4): -0.83805156
• Log P: -0.8379053
• 摩尔折射率: 74.9642 cm^3
• 极化性: 24.930662 Å^3
• 极化表面积: 110.87 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: -0.63
• LOG S: -1.94
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 4