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

• ChemBase编号: 854638
• 分子式: C17H12N4O
• 平均质量: 288.30338
• 单一同位素质量: 288.10111102
• SMILES: c1(nnco1)c1ccc(c2cc(c3n[nH]cc3)ccc2)cc1
• Canonical SMILES: c1cc(cc(c1)c1n[nH]cc1)c1ccc(cc1)c1nnco1
• InChI: InChI=1S/C17H12N4O/c1-2-14(10-15(3-1)16-8-9-18-20-16)12-4-6-13(7-5-12)17-21-19-11-22-17/h1-11H,(H,18,20)
• InChIKey: UGXCMTNRURKGGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.811805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9637704
• LogD (pH = 7.4): 2.9639387
• Log P: 2.9639409
• 摩尔折射率: 95.673 cm^3
• 极化性: 34.504612 Å^3
• 极化表面积: 67.6 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.54
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3