N-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 706163
• 分子式: C12H11N5O3S2
• 平均质量: 337.37744
• 单一同位素质量: 337.03033124
• SMILES: S(=O)(=O)(c1sccc1)NCc1nc(no1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C12H11N5O3S2/c1-8-4-5-9(16-15-8)12-14-10(20-17-12)7-13-22(18,19)11-3-2-6-21-11/h2-6,13H,7H2,1H3
• InChIKey: ZIRMITSZTPLAJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.773164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.90437263
• LogD (pH = 7.4): 0.8881696
• Log P: 0.9046015
• 摩尔折射率: 91.271 cm^3
• 极化性: 31.263176 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: 1.19
• LOG S: -2.68
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 4