3-(ethylsulfamoyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}benzamide

• ChemBase编号: 663076
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2c3n(cnn3)ccc2)ccc1)NCC
• Canonical SMILES: CCNS(=O)(=O)c1cccc(c1)C(=O)Nc1cccn2c1nnc2
• InChI: InChI=1S/C15H15N5O3S/c1-2-17-24(22,23)12-6-3-5-11(9-12)15(21)18-13-7-4-8-20-10-16-19-14(13)20/h3-10,17H,2H2,1H3,(H,18,21)
• InChIKey: YINDUCKFIJMZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethylsulfamoyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}benzamide
• IUPAC传统名: 3-(ethylsulfamoyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}benzamide
• 别名: 3-[(ethylamino)sulfonyl]-N-[1,2,4]triazolo[4,3-a]pyridin-8-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.845202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07728051
• LogD (pH = 7.4): 0.0761128
• Log P: 0.07749736
• 摩尔折射率: 93.4893 cm^3
• 极化性: 34.038776 Å^3
• 极化表面积: 105.46 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: 5
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.38
• 极化表面积: 105.46 Å^2
• 可自由旋转的化学键: 4