6-(4-fluorophenyl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 690978
• 分子式: C22H16FN5OS
• 平均质量: 417.4587432
• 单一同位素质量: 417.10595938
• SMILES: n12c(nc(c2)c2ccc(cc2)F)scc1C(=O)NCc1n[nH]c(c1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C22H16FN5OS/c23-16-8-6-15(7-9-16)19-12-28-20(13-30-22(28)25-19)21(29)24-11-17-10-18(27-26-17)14-4-2-1-3-5-14/h1-10,12-13H,11H2,(H,24,29)(H,26,27)
• InChIKey: YATWMJCTWXEJOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-fluorophenyl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.516825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6390202
• LogD (pH = 7.4): 3.6406476
• Log P: 3.6407013
• 摩尔折射率: 125.1371 cm^3
• 极化性: 44.58983 Å^3
• 极化表面积: 75.08 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: 4
• 质子供体: 2
• Log P: 4.93
• LOG S: -7.29
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5