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

• ChemBase编号: 626425
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: c1(nc(on1)CCc1ccc(S(=O)(=O)NC)cc1)c1nnccc1
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C15H15N5O3S/c1-16-24(21,22)12-7-4-11(5-8-12)6-9-14-18-15(20-23-14)13-3-2-10-17-19-13/h2-5,7-8,10,16H,6,9H2,1H3
• InChIKey: PZURSWQXSGNYKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.352418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5070198
• LogD (pH = 7.4): 1.5065845
• Log P: 1.5070271
• 摩尔折射率: 100.2378 cm^3
• 极化性: 34.242245 Å^3
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.73
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 5