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

• ChemBase编号: 587204
• 分子式: C9H11N5O3S
• 平均质量: 269.28034
• 单一同位素质量: 269.05826024
• SMILES: n1c(noc1C(NS(=O)(=O)C)C)c1nnccc1
• Canonical SMILES: CC(c1onc(n1)c1cccnn1)NS(=O)(=O)C
• InChI: InChI=1S/C9H11N5O3S/c1-6(14-18(2,15)16)9-11-8(13-17-9)7-4-3-5-10-12-7/h3-6,14H,1-2H3
• InChIKey: JPSWFTOUPGPGNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.848506
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.50436944
• LogD (pH = 7.4): -0.51805365
• Log P: -0.50418985
• 摩尔折射率: 74.7587 cm^3
• 极化性: 24.929792 Å^3
• 极化表面积: 110.87 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: 7
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.09
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 3