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

• ChemBase编号: 320605
• 分子式: C17H14FN5OS
• 平均质量: 355.3893632
• 单一同位素质量: 355.09030931
• SMILES: n12c(nc(c2)c2c(F)cccc2)scc1C(=O)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1csc2n1cc(n2)c1ccccc1F
• InChI: InChI=1S/C17H14FN5OS/c1-22-8-11(7-20-22)6-19-16(24)15-10-25-17-21-14(9-23(15)17)12-4-2-3-5-13(12)18/h2-5,7-10H,6H2,1H3,(H,19,24)
• InChIKey: VFOZZNCHGWTTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluorophenyl)-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-[(1-methylpyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-fluorophenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.849316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1143413
• LogD (pH = 7.4): 2.115662
• Log P: 2.115679
• 摩尔折射率: 115.8616 cm^3
• 极化性: 35.463257 Å^3
• 极化表面积: 64.22 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: 1
• Log P: 2.85
• LOG S: -5.85
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4