5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-phenoxypyridine

• ChemBase编号: 827356
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c12C(c3cnc(Oc4ccccc4)cc3)NCCc2[nH]cn1
• Canonical SMILES: c1ccc(cc1)Oc1ccc(cn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H16N4O/c1-2-4-13(5-3-1)22-15-7-6-12(10-19-15)16-17-14(8-9-18-16)20-11-21-17/h1-7,10-11,16,18H,8-9H2,(H,20,21)
• InChIKey: QENROQOJFFTOBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.94332
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6391101
• LogD (pH = 7.4): 1.8620865
• Log P: 2.0392864
• 摩尔折射率: 83.7914 cm^3
• 极化性: 32.40559 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -1.48
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3