5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-phenyl-1,2-oxazole

• ChemBase编号: 426888
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: c1(C2c3nc[nH]c3CCN2)cc(no1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(c1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C15H14N4O/c1-2-4-10(5-3-1)12-8-13(20-19-12)15-14-11(6-7-16-15)17-9-18-14/h1-5,8-9,15-16H,6-7H2,(H,17,18)
• InChIKey: UDCULIIAGNODNL-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}-3-phenyl-1,2-oxazole
• IUPAC传统名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-phenyl-1,2-oxazole
• 别名: 4-(3-phenylisoxazol-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.917423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5043257
• LogD (pH = 7.4): 1.4180801
• Log P: 1.4798363
• 摩尔折射率: 75.4777 cm^3
• 极化性: 29.912685 Å^3
• 极化表面积: 66.74 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: 2
• Log P: 0.83
• LOG S: -0.84
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 2