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

• ChemBase编号: 426782
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(c2c[nH]nc2)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)c1c[nH]nc1
• InChI: InChI=1S/C18H15N5O2/c1-24-15-5-2-12(3-6-15)8-17-22-18(25-23-17)13-4-7-16(19-9-13)14-10-20-21-11-14/h2-7,9-11H,8H2,1H3,(H,20,21)
• InChIKey: ZAJXIHFLZZUNFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.91

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.94841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0841773
• LogD (pH = 7.4): 3.0844371
• Log P: 3.0844526
• 摩尔折射率: 103.8799 cm^3
• 极化性: 36.458736 Å^3
• 极化表面积: 89.72 Å^2