4-{[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-2-methyl-1,3-thiazole

• ChemBase编号: 596822
• 分子式: C20H21N5S
• 平均质量: 363.47924
• 单一同位素质量: 363.1517667
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2nc(sc2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(cnc1c1ccccc1)Cc1csc(n1)C)C
• InChI: InChI=1S/C20H21N5S/c1-4-17-22-13(2)18(24-17)20-19(15-8-6-5-7-9-15)21-12-25(20)10-16-11-26-14(3)23-16/h5-9,11-12H,4,10H2,1-3H3,(H,22,24)
• InChIKey: ZGWQLJHEKAPRDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-2-methyl-1,3-thiazole
• IUPAC传统名: 4-{[5-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]methyl}-2-methyl-1,3-thiazole
• 别名: 2-ethyl-5-methyl-3'-[(2-methyl-1,3-thiazol-4-yl)methyl]-5'-phenyl-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.369261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0764399
• LogD (pH = 7.4): 2.9827316
• Log P: 3.0230584
• 摩尔折射率: 103.9183 cm^3
• 极化性: 42.126545 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.92
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5