5-methyl-3-{3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}-1,2,4-oxadiazole

• ChemBase编号: 614140
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: n1c([nH]nc1CCc1ccccc1)c1cc(c2nc(on2)C)ccc1
• Canonical SMILES: Cc1onc(n1)c1cccc(c1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H17N5O/c1-13-20-19(24-25-13)16-9-5-8-15(12-16)18-21-17(22-23-18)11-10-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,21,22,23)
• InChIKey: NXGMGRNOPYGFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-methyl-3-{3-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]phenyl}-1,2,4-oxadiazole
• 别名: 5-methyl-3-{3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 8.651401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.815612
• LogD (pH = 7.4): 4.7929916
• Log P: 4.8159947
• 摩尔折射率: 118.4363 cm^3
• 极化性: 36.794243 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.23
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5