2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 438741
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c12=NCCn1c(CC(=O)NCc1cc(n3nccc3)ccc1)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCn12)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H17N5OS/c23-16(10-15-12-24-17-18-6-8-21(15)17)19-11-13-3-1-4-14(9-13)22-7-2-5-20-22/h1-5,7,9,12H,6,8,10-11H2,(H,19,23)
• InChIKey: IHHFLSMUUZPJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.220775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5446696
• LogD (pH = 7.4): 1.1594019
• Log P: 1.1772506
• 摩尔折射率: 96.7587 cm^3
• 极化性: 36.594135 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 0.78
• LOG S: -2.35
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5