1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 621689
• 分子式: C13H13N7O2S
• 平均质量: 331.35302
• 单一同位素质量: 331.08514369
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C13H13N7O2S/c21-11(9-7-20-5-6-23-13(20)16-9)18-1-3-19(4-2-18)12(22)10-14-8-15-17-10/h5-8H,1-4H2,(H,14,15,17)
• InChIKey: IMCCNHYANGBQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 6-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• Acid pKa: 8.226199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28144145
• LogD (pH = 7.4): -0.33981207
• Log P: -0.28060994
• 摩尔折射率: 95.5264 cm^3
• 极化性: 30.045897 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.0
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 2