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

• ChemBase编号: 682157
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)Cc1nc(on1)c1occc1
• Canonical SMILES: Cc1n[nH]c(c1)c1n(cnc1c1ccccc1)Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C20H16N6O2/c1-13-10-15(24-23-13)19-18(14-6-3-2-4-7-14)21-12-26(19)11-17-22-20(28-25-17)16-8-5-9-27-16/h2-10,12H,11H2,1H3,(H,23,24)
• InChIKey: JLHIBXXYWYCJAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.752355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9860535
• LogD (pH = 7.4): 3.1049614
• Log P: 3.106741
• 摩尔折射率: 114.0757 cm^3
• 极化性: 41.231792 Å^3
• 极化表面积: 98.56 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: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.41
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 5