6-(3-chlorophenyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 579935
• 分子式: C19H18ClN5OS
• 平均质量: 399.89712
• 单一同位素质量: 399.0920589
• SMILES: n12c(C(=O)N(CCn3nccc3)CC)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl)CCn1cccn1
• InChI: InChI=1S/C19H18ClN5OS/c1-2-23(9-10-24-8-4-7-21-24)18(26)17-13-27-19-22-16(12-25(17)19)14-5-3-6-15(20)11-14/h3-8,11-13H,2,9-10H2,1H3
• InChIKey: HWDHYOKFLKWCOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-chlorophenyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2330382
• LogD (pH = 7.4): 3.234732
• Log P: 3.2347536
• 摩尔折射率: 129.5717 cm^3
• 极化性: 41.40828 Å^3
• 极化表面积: 55.43 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.55
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5