5-(oxan-3-yl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 749563
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C1COCCC1
• Canonical SMILES: C1CCC(CO1)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C17H21N3O/c1-2-5-13(6-3-1)17-18-15-8-9-20(11-16(15)19-17)14-7-4-10-21-12-14/h1-3,5-6,14H,4,7-12H2,(H,18,19)
• InChIKey: PFERUNVKDRVATL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxan-3-yl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(oxan-3-yl)-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-phenyl-5-(tetrahydro-2H-pyran-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.256065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26368392
• LogD (pH = 7.4): 1.7944119
• Log P: 2.052192
• 摩尔折射率: 93.6871 cm^3
• 极化性: 32.83129 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -1.92
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 2