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

• ChemBase编号: 772738
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc(on1)CCC)N1Cc2nc([nH]c2CC1)c1ccc(cc1)OC
• Canonical SMILES: CCCc1onc(n1)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C18H21N5O2/c1-3-4-16-21-18(22-25-16)23-10-9-14-15(11-23)20-17(19-14)12-5-7-13(24-2)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,19,20)
• InChIKey: GXPDZXBTLSENAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.314418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4506924
• LogD (pH = 7.4): 2.9776583
• Log P: 2.9920328
• 摩尔折射率: 106.6248 cm^3
• 极化性: 35.92468 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.46
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5