2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 434183
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: c12nc(CC(=O)N3CCN(CCn4ncnc4)CC3)cn1ccs2
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C15H19N7OS/c23-14(9-13-10-21-7-8-24-15(21)18-13)20-4-1-19(2-5-20)3-6-22-12-16-11-17-22/h7-8,10-12H,1-6,9H2
• InChIKey: GMIWJDOPQHYTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 6-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}ethyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1823506
• LogD (pH = 7.4): -0.20172246
• Log P: -0.15256026
• 摩尔折射率: 114.2802 cm^3
• 极化性: 34.224327 Å^3
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.25
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 5