4-[5-(3-phenyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 474037
• 分子式: C16H11N5O
• 平均质量: 289.29144
• 单一同位素质量: 289.09636
• SMILES: c1(c2nc(no2)c2ccncc2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H11N5O/c1-2-4-11(5-3-1)14-13(10-18-20-14)16-19-15(21-22-16)12-6-8-17-9-7-12/h1-10H,(H,18,20)
• InChIKey: UTEKLWGHFBEKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-phenyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 4-[5-(3-phenyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 4-[5-(3-phenyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridine

理论计算性质

JChem

• Acid pKa: 9.6555395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.317147
• LogD (pH = 7.4): 3.3153672
• Log P: 3.317759
• 摩尔折射率: 103.4815 cm^3
• 极化性: 32.899445 Å^3
• 极化表面积: 80.49 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: 2.08
• LOG S: -3.08
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3