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

• ChemBase编号: 766260
• 分子式: C22H18N6O
• 平均质量: 382.41792
• 单一同位素质量: 382.15420923
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)Cc1oc(nn1)c1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1)c1n(cnc1c1ccccc1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C22H18N6O/c1-15-12-18(25-24-15)21-20(16-8-4-2-5-9-16)23-14-28(21)13-19-26-27-22(29-19)17-10-6-3-7-11-17/h2-12,14H,13H2,1H3,(H,24,25)
• InChIKey: XZNHFQIBJAPXML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.7227857
• LogD (pH = 7.4): 2.836451
• Log P: 2.8381588
• 摩尔折射率: 121.8106 cm^3
• 极化性: 44.394394 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
• Acid pKa: 13.750382
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.5
• LOG S: -4.11
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5