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

• ChemBase编号: 793319
• 分子式: C15H15N5O4S
• 平均质量: 361.3757
• 单一同位素质量: 361.08447499
• SMILES: c12n(cnn2)cccc1NC(=O)c1ccc(S(=O)(=O)NCCO)cc1
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)C(=O)Nc1cccn2c1nnc2
• InChI: InChI=1S/C15H15N5O4S/c21-9-7-17-25(23,24)12-5-3-11(4-6-12)15(22)18-13-2-1-8-20-10-16-19-14(13)20/h1-6,8,10,17,21H,7,9H2,(H,18,22)
• InChIKey: FXGGDVNRJXEPIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.769862
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.96963274
• LogD (pH = 7.4): -0.9710579
• Log P: -0.9694126
• 摩尔折射率: 95.033 cm^3
• 极化性: 34.70587 Å^3
• 极化表面积: 125.69 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: 6
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.85
• 极化表面积: 125.69 Å^2
• 可自由旋转的化学键: 5