6-(2-fluorophenyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 625111
• 分子式: C23H18FN5OS
• 平均质量: 431.4853232
• 单一同位素质量: 431.12160944
• SMILES: n12c(C(=O)N(Cc3ccc(n4nccc4)cc3)C)csc1nc(c2)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccccc1F)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H18FN5OS/c1-27(13-16-7-9-17(10-8-16)29-12-4-11-25-29)22(30)21-15-31-23-26-20(14-28(21)23)18-5-2-3-6-19(18)24/h2-12,14-15H,13H2,1H3
• InChIKey: DRDHOFULYKDTMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluorophenyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-fluorophenyl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-fluorophenyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]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): 3.9960227
• LogD (pH = 7.4): 3.9972973
• Log P: 3.9973135
• 摩尔折射率: 130.2166 cm^3
• 极化性: 45.76902 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: 4.15
• LOG S: -6.73
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5