2-methoxy-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-5-sulfamoylbenzamide

• ChemBase编号: 552829
• 分子式: C13H17N5O4S2
• 平均质量: 371.43518
• 单一同位素质量: 371.07219605
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCSc2nc(n[nH]2)C)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)NCCSc1[nH]nc(n1)C)S(=O)(=O)N
• InChI: InChI=1S/C13H17N5O4S2/c1-8-16-13(18-17-8)23-6-5-15-12(19)10-7-9(24(14,20)21)3-4-11(10)22-2/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H2,14,20,21)(H,16,17,18)
• InChIKey: MMSCXTXYUHEILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-methoxy-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-methoxy-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.351833
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5159779
• LogD (pH = 7.4): 0.4719222
• Log P: 0.51658523
• 摩尔折射率: 92.6645 cm^3
• 极化性: 35.145798 Å^3
• 极化表面积: 140.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.33
• LOG S: -3.5
• 极化表面积: 140.06 Å^2
• 可自由旋转的化学键: 7