3-benzyl-5-{6-methylimidazo[2,1-b][1,3]thiazol-3-yl}-1H-1,2,4-triazole

• ChemBase编号: 365157
• 分子式: C15H13N5S
• 平均质量: 295.36222
• 单一同位素质量: 295.08916644
• SMILES: c1(n2c(nc(c2)C)sc1)c1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: Cc1cn2c(n1)scc2c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C15H13N5S/c1-10-8-20-12(9-21-15(20)16-10)14-17-13(18-19-14)7-11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,17,18,19)
• InChIKey: ZLSMQWABABPCGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-5-{6-methylimidazo[2,1-b][1,3]thiazol-3-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-benzyl-5-{6-methylimidazo[2,1-b][1,3]thiazol-3-yl}-1H-1,2,4-triazole
• 别名: 3-(3-benzyl-1H-1,2,4-triazol-5-yl)-6-methylimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• Acid pKa: 8.487253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9730334
• LogD (pH = 7.4): 2.9573045
• Log P: 2.9906757
• 摩尔折射率: 105.2908 cm^3
• 极化性: 31.29051 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.27
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3