2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide

• ChemBase编号: 5009
• 分子式: C14H14N6OS2
• 平均质量: 346.43056
• 单一同位素质量: 346.0670511
• SMILES: c1c(c(cc(c1)Sc1nncn1C)C(=O)Nc1nc(cs1)C)N
• Canonical SMILES: Cc1csc(n1)NC(=O)c1cc(ccc1N)Sc1nncn1C
• InChI: InChI=1S/C14H14N6OS2/c1-8-6-22-13(17-8)18-12(21)10-5-9(3-4-11(10)15)23-14-19-16-7-20(14)2/h3-7H,15H2,1-2H3,(H,17,18,21)
• InChIKey: JEBOJMQHVUEKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
• IUPAC传统名: 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
• 别名: 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide

登记号

• PubChem SID: 160968441; 99443829
• PubChem CID: 9819610

理论计算性质

JChem

• Acid pKa: 9.569859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3782046
• LogD (pH = 7.4): 2.375589
• Log P: 2.3783715
• 摩尔折射率: 95.7902 cm^3
• 极化性: 34.029076 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.1
• LOG S: -3.3
• 溶解度: 1.72e-01 g/l

详细说明

DrugBank - DB07358

Drug information: experimental