5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbothioamide

• ChemBase编号: 5305
• 分子式: C15H13F2N7O2S2
• 平均质量: 425.4362264
• 单一同位素质量: 425.05402113
• SMILES: Fc1cccc(F)c1NC(=S)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: Fc1cccc(c1NC(=S)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N)F
• InChI: InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
• InChIKey: ARIOBGGRZJITQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbothioamide
• IUPAC传统名: 5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1,2,4-triazole-1-carbothioamide
• 别名: 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE

登记号

• PubChem SID: 99444135; 160968734
• PubChem CID: 5330812

理论计算性质

JChem

• Acid pKa: 8.993748
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.5736241
• LogD (pH = 7.4): 2.5632129
• Log P: 2.5737584
• 摩尔折射率: 106.5091 cm^3
• 极化性: 38.90945 Å^3
• 极化表面积: 140.95 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: 2.94
• LOG S: -4.69
• 溶解度: 8.75e-03 g/l

详细说明

DrugBank - DB07664

Drug information: experimental