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

• ChemBase编号: 645189
• 分子式: C15H12N6O
• 平均质量: 292.29538
• 单一同位素质量: 292.10725903
• SMILES: c1(nc(on1)c1cc(c2c[nH]nc2)ccc1)c1ncn(c1)C
• Canonical SMILES: Cn1cnc(c1)c1noc(n1)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C15H12N6O/c1-21-8-13(16-9-21)14-19-15(22-20-14)11-4-2-3-10(5-11)12-6-17-18-7-12/h2-9H,1H3,(H,17,18)
• InChIKey: ZZUWMAYBXHYQGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.549415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.545593
• LogD (pH = 7.4): 2.6005697
• Log P: 2.6013236
• 摩尔折射率: 103.4899 cm^3
• 极化性: 32.34884 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.86
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 3