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

• ChemBase编号: 319405
• 分子式: C22H16ClN5OS
• 平均质量: 433.91334
• 单一同位素质量: 433.07640884
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: Clc1ccccc1c1cn2c(n1)scc2C(=O)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H16ClN5OS/c23-17-9-5-4-8-16(17)18-12-28-19(13-30-22(28)26-18)21(29)24-10-15-11-25-27-20(15)14-6-2-1-3-7-14/h1-9,11-13H,10H2,(H,24,29)(H,25,27)
• InChIKey: DSCQYJSXMPLIBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.318995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4848905
• LogD (pH = 7.4): 4.486402
• Log P: 4.4864216
• 摩尔折射率: 129.9982 cm^3
• 极化性: 46.827198 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: 4.96
• LOG S: -6.79
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5