6-(2,5-dimethylphenyl)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 368607
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: n12c(nc(c2)c2c(ccc(c2)C)C)scc1C(=O)NCc1[nH]c(=O)[nH]n1
• Canonical SMILES: Cc1ccc(c(c1)c1cn2c(n1)scc2C(=O)NCc1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C17H16N6O2S/c1-9-3-4-10(2)11(5-9)12-7-23-13(8-26-17(23)19-12)15(24)18-6-14-20-16(25)22-21-14/h3-5,7-8H,6H2,1-2H3,(H,18,24)(H2,20,21,22,25)
• InChIKey: BFLVOKBYAZXEOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.413582
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9869957
• LogD (pH = 7.4): 1.9519163
• Log P: 1.9889573
• 摩尔折射率: 108.8181 cm^3
• 极化性: 37.196815 Å^3
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.04
• LOG S: -3.63
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 4