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

• ChemBase编号: 459822
• 分子式: C9H9N5S
• 平均质量: 219.26626
• 单一同位素质量: 219.05786631
• SMILES: c1(c2nc(n[nH]2)C)n2c(nc1C)scc2
• Canonical SMILES: Cc1n[nH]c(n1)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C9H9N5S/c1-5-7(8-11-6(2)12-13-8)14-3-4-15-9(14)10-5/h3-4H,1-2H3,(H,11,12,13)
• InChIKey: MFBHMPUTMKWDIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6830177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.179619
• LogD (pH = 7.4): 1.0086658
• Log P: 1.1845584
• 摩尔折射率: 80.5689 cm^3
• 极化性: 21.728493 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.18
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 1