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

• ChemBase编号: 496516
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(nc(on1)CN1Cc2nc([nH]c2CC1)c1cc(OC)ccc1)C(=O)N
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C17H18N6O3/c1-25-11-4-2-3-10(7-11)16-19-12-5-6-23(8-13(12)20-16)9-14-21-17(15(18)24)22-26-14/h2-4,7H,5-6,8-9H2,1H3,(H2,18,24)(H,19,20)
• InChIKey: FVOSILYLDAOXOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.886766
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.14558089
• LogD (pH = 7.4): 0.6458984
• Log P: 0.65861547
• 摩尔折射率: 105.1906 cm^3
• 极化性: 35.60674 Å^3
• 极化表面积: 123.16 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: 7
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.49
• 极化表面积: 123.16 Å^2
• 可自由旋转的化学键: 5