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

• ChemBase编号: 841530
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CN1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C18H21N5O2/c1-3-16-21-22-17(25-16)11-23-9-8-14-15(10-23)20-18(19-14)12-4-6-13(24-2)7-5-12/h4-7H,3,8-11H2,1-2H3,(H,19,20)
• InChIKey: YPZPAZFHZBMXOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,3,4-oxadiazole
• IUPAC传统名: 2-ethyl-5-{[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,3,4-oxadiazole
• 别名: 5-[(5-ethyl-1,3,4-oxadiazol-2-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): 0.47443488
• LogD (pH = 7.4): 1.0612129
• Log P: 1.0786115
• 摩尔折射率: 105.8284 cm^3
• 极化性: 36.31139 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: 2.27
• LOG S: -2.6
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5