6-(2-chlorophenyl)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 540813
• 分子式: C19H18ClN5OS
• 平均质量: 399.89712
• 单一同位素质量: 399.0920589
• SMILES: n12c(C(=O)N(Cc3cn(nc3)C)CC)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1ccccc1Cl)Cc1cnn(c1)C
• InChI: InChI=1S/C19H18ClN5OS/c1-3-24(10-13-8-21-23(2)9-13)18(26)17-12-27-19-22-16(11-25(17)19)14-6-4-5-7-15(14)20/h4-9,11-12H,3,10H2,1-2H3
• InChIKey: LWWCVTJNVAAHCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]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): 3.156034
• LogD (pH = 7.4): 3.1574872
• Log P: 3.1575058
• 摩尔折射率: 130.0953 cm^3
• 极化性: 41.339306 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: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -5.38
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4