5-{[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 765861
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1nc(no1)C(C)C
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)18-22-17(26-23-18)11-24-9-8-15-16(10-24)21-19(20-15)13-4-6-14(25-3)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,20,21)
• InChIKey: PUIJMVFPMPPKCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-{[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.323985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2695134
• LogD (pH = 7.4): 2.863147
• Log P: 2.8801892
• 摩尔折射率: 110.2771 cm^3
• 极化性: 38.150364 Å^3
• 极化表面积: 80.07 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: 2.62
• LOG S: -3.0
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5