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

• ChemBase编号: 584467
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2nc(on2)C(C)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(cnc1c1ccccc1)Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C21H24N6O/c1-5-16-23-14(4)18(24-16)20-19(15-9-7-6-8-10-15)22-12-27(20)11-17-25-21(13(2)3)28-26-17/h6-10,12-13H,5,11H2,1-4H3,(H,23,24)
• InChIKey: ACAPQGXADWWCCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.366829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8160896
• LogD (pH = 7.4): 3.7467551
• Log P: 3.7873435
• 摩尔折射率: 108.5603 cm^3
• 极化性: 43.134434 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.37
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6