4-[4-(benzyloxy)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 184008
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c12nc[nH]c2CCNC1c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: c1ccc(cc1)COc1ccc(cc1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C19H19N3O/c1-2-4-14(5-3-1)12-23-16-8-6-15(7-9-16)18-19-17(10-11-20-18)21-13-22-19/h1-9,13,18,20H,10-12H2,(H,21,22)
• InChIKey: IPORPIQXJQGXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(benzyloxy)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-[4-(benzyloxy)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

登记号

• PubChem SID: 164239918
• PubChem CID: 15502866

理论计算性质

• Acid pKa: 12.943983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0175631
• LogD (pH = 7.4): 2.4144804
• Log P: 2.7290158
• 摩尔折射率: 90.4698 cm^3
• 极化性: 35.09729 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Rare Derivatives of Natural Compounds