2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide

• ChemBase编号: 790544
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c12nc(cn1ccs2)CC(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C19H17N5O2S/c25-17(12-15-13-23-10-11-27-19(23)21-15)20-8-9-24-18(26)7-6-16(22-24)14-4-2-1-3-5-14/h1-7,10-11,13H,8-9,12H2,(H,20,25)
• InChIKey: VAMRCLIAPCXNBC-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-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.067776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6322029
• LogD (pH = 7.4): 1.6454449
• Log P: 1.6456165
• 摩尔折射率: 114.798 cm^3
• 极化性: 38.49088 Å^3
• 极化表面积: 79.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.2
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 6