4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methyl-3-phenyl-1,2-oxazole

• ChemBase编号: 768054
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H16N4O2/c1-11-15(16(20-23-11)12-5-3-2-4-6-12)17(22)21-8-7-13-14(9-21)19-10-18-13/h2-6,10H,7-9H2,1H3,(H,18,19)
• InChIKey: VNCWYHBNETXTPO-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-methyl-3-phenyl-1,2-oxazole
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methyl-3-phenyl-1,2-oxazole
• 别名: 5-[(5-methyl-3-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): 0.7559049
• LogD (pH = 7.4): 1.2704213
• Log P: 1.2870837
• 摩尔折射率: 86.6284 cm^3
• 极化性: 33.065784 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: -0.43
• LOG S: -2.38
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2