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

• ChemBase编号: 709686
• 分子式: C14H12FN5O3S
• 平均质量: 349.3401832
• 单一同位素质量: 349.06448849
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)C)NCc1nc(no1)c1nnccc1
• Canonical SMILES: Fc1ccc(cc1C)S(=O)(=O)NCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C14H12FN5O3S/c1-9-7-10(4-5-11(9)15)24(21,22)17-8-13-18-14(20-23-13)12-3-2-6-16-19-12/h2-7,17H,8H2,1H3
• InChIKey: BLDULMNUKFPXPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.78189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6116493
• LogD (pH = 7.4): 1.6100281
• Log P: 1.6116718
• 摩尔折射率: 95.6714 cm^3
• 极化性: 32.24633 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: 1.9
• LOG S: -3.37
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 4