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

• ChemBase编号: 652265
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c2nc([nH]c2)C)n(cnc1c1ccccc1)Cc1nc(on1)C1CCCC1
• Canonical SMILES: Cc1[nH]cc(n1)c1n(cnc1c1ccccc1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C21H22N6O/c1-14-22-11-17(24-14)20-19(15-7-3-2-4-8-15)23-13-27(20)12-18-25-21(28-26-18)16-9-5-6-10-16/h2-4,7-8,11,13,16H,5-6,9-10,12H2,1H3,(H,22,24)
• InChIKey: BZOCDMLXZRIPNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1366282
• LogD (pH = 7.4): 3.7991657
• Log P: 3.8191755
• 摩尔折射率: 106.4922 cm^3
• 极化性: 42.494007 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: 2.98
• LOG S: -4.47
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5