2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 684429
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c12nc(CC(=O)N(Cc3cc(n4nccc4)ccc3)C)cn1ccs2
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C18H17N5OS/c1-21(17(24)11-15-13-22-8-9-25-18(22)20-15)12-14-4-2-5-16(10-14)23-7-3-6-19-23/h2-10,13H,11-12H2,1H3
• InChIKey: HGQHASLZTKEIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.253974
• LogD (pH = 7.4): 2.267377
• Log P: 2.2675505
• 摩尔折射率: 109.0379 cm^3
• 极化性: 37.211166 Å^3
• 极化表面积: 55.43 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.09
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5