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

• ChemBase编号: 595545
• 分子式: C23H19N5OS
• 平均质量: 413.49486
• 单一同位素质量: 413.13103125
• SMILES: n12c(nc(c2)c2c(C)cccc2)scc1C(=O)NCc1n[nH]c(c1)c1ccccc1
• Canonical SMILES: Cc1ccccc1c1cn2c(n1)scc2C(=O)NCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C23H19N5OS/c1-15-7-5-6-10-18(15)20-13-28-21(14-30-23(28)25-20)22(29)24-12-17-11-19(27-26-17)16-8-3-2-4-9-16/h2-11,13-14H,12H2,1H3,(H,24,29)(H,26,27)
• InChIKey: JVRJDAPHHPBEFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylphenyl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-methylphenyl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-methylphenyl)-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: 11.516824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.009772
• LogD (pH = 7.4): 4.011368
• Log P: 4.0114207
• 摩尔折射率: 129.9619 cm^3
• 极化性: 46.72926 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: 4.99
• LOG S: -7.38
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5