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

• ChemBase编号: 337721
• 分子式: C18H16FN5OS
• 平均质量: 369.4159432
• 单一同位素质量: 369.10595938
• SMILES: n12c(C(=O)N(Cc3cn(nc3)C)C)csc1nc(c2)c1c(F)cccc1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1csc2n1cc(n2)c1ccccc1F)C
• InChI: InChI=1S/C18H16FN5OS/c1-22(8-12-7-20-23(2)9-12)17(25)16-11-26-18-21-15(10-24(16)18)13-5-3-4-6-14(13)19/h3-7,9-11H,8H2,1-2H3
• InChIKey: HMVWJHZMXCGDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluorophenyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-fluorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-fluorophenyl)-N-methyl-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): 2.3380408
• LogD (pH = 7.4): 2.3393385
• Log P: 2.339355
• 摩尔折射率: 120.7583 cm^3
• 极化性: 37.297012 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -4.91
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4