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

• ChemBase编号: 435641
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n(cnc1c1ccccc1)C(c1nc(no1)CC)C)c1[nH]nc(c1)C
• Canonical SMILES: CCc1noc(n1)C(n1cnc(c1c1[nH]nc(c1)C)c1ccccc1)C
• InChI: InChI=1S/C19H20N6O/c1-4-16-21-19(26-24-16)13(3)25-11-20-17(14-8-6-5-7-9-14)18(25)15-10-12(2)22-23-15/h5-11,13H,4H2,1-3H3,(H,22,23)
• InChIKey: IWADAJLAHVKPGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.73452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.266751
• LogD (pH = 7.4): 3.3795965
• Log P: 3.3812711
• 摩尔折射率: 100.1447 cm^3
• 极化性: 39.518707 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: 2.56
• LOG S: -3.92
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5