4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-phenyl-1,2-oxazole

• ChemBase编号: 442849
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c(onc1)c1ccccc1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H14N4O2/c21-16(20-7-6-13-14(9-20)18-10-17-13)12-8-19-22-15(12)11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,17,18)
• InChIKey: ZXHXULJXDHKEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-phenyl-1,2-oxazole
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-phenyl-1,2-oxazole
• 别名: 5-[(5-phenylisoxazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.090495124
• LogD (pH = 7.4): 0.60501075
• Log P: 0.6216733
• 摩尔折射率: 81.7282 cm^3
• 极化性: 31.30747 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.15
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2