N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 591196
• 分子式: C15H11N7O2S
• 平均质量: 353.35854
• 单一同位素质量: 353.06949363
• SMILES: n1c2n(nc(c1=O)c1c(NC(=O)c3ncn[nH]3)cccc1)c(cs2)C
• Canonical SMILES: O=c1nc2scc(n2nc1c1ccccc1NC(=O)c1ncn[nH]1)C
• InChI: InChI=1S/C15H11N7O2S/c1-8-6-25-15-19-13(23)11(21-22(8)15)9-4-2-3-5-10(9)18-14(24)12-16-7-17-20-12/h2-7H,1H3,(H,18,24)(H,16,17,20)
• InChIKey: AUYWBHLBEKWFJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-(2-{3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-2H-1,2,4-triazole-3-carboxamide
• 别名: N-[2-(3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.877135
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2239344
• LogD (pH = 7.4): 0.0948342
• Log P: 1.3716763
• 摩尔折射率: 96.1149 cm^3
• 极化性: 34.055252 Å^3
• 极化表面积: 115.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.12
• 极化表面积: 117.93 Å^2
• 可自由旋转的化学键: 3