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

• ChemBase编号: 313528
• 分子式: C12H15N5S
• 平均质量: 261.346
• 单一同位素质量: 261.10481651
• SMILES: c1(n2c(nc(c2)C)sc1)c1nc(n[nH]1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(n1)c1csc2n1cc(n2)C)C
• InChI: InChI=1S/C12H15N5S/c1-7(2)4-10-14-11(16-15-10)9-6-18-12-13-8(3)5-17(9)12/h5-7H,4H2,1-3H3,(H,14,15,16)
• InChIKey: WBQAGENMENRHQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.287003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5375733
• LogD (pH = 7.4): 2.2156868
• Log P: 2.5616982
• 摩尔折射率: 94.3454 cm^3
• 极化性: 27.235664 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: 3.31
• LOG S: -3.93
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3