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

• ChemBase编号: 618909
• 分子式: C17H13N5O2
• 平均质量: 319.31742
• 单一同位素质量: 319.10692468
• SMILES: n1c(onc1COc1ccccc1)c1cnc(c2c[nH]nc2)cc1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)c1ccc(nc1)c1c[nH]nc1
• InChI: InChI=1S/C17H13N5O2/c1-2-4-14(5-3-1)23-11-16-21-17(24-22-16)12-6-7-15(18-8-12)13-9-19-20-10-13/h1-10H,11H2,(H,19,20)
• InChIKey: OXABDOXFIDJTOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.947082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9622846
• LogD (pH = 7.4): 2.9625432
• Log P: 2.962559
• 摩尔折射率: 98.6569 cm^3
• 极化性: 34.699287 Å^3
• 极化表面积: 89.72 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: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.75
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5