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

• ChemBase编号: 735945
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(c2cn(nc2)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)c1cnn(c1)C
• InChI: InChI=1S/C18H15N5O2/c1-23-11-14(10-20-23)16-8-5-13(9-19-16)18-21-17(22-25-18)12-3-6-15(24-2)7-4-12/h3-11H,1-2H3
• InChIKey: HNICAYUCHILIKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1570075
• LogD (pH = 7.4): 3.1572585
• Log P: 3.1572618
• 摩尔折射率: 125.1607 cm^3
• 极化性: 37.151043 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.35
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4