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

• ChemBase编号: 591297
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C13H16N4O2/c1-3-9-12(8(2)19-16-9)13(18)17-5-4-10-11(6-17)15-7-14-10/h7H,3-6H2,1-2H3,(H,14,15)
• InChIKey: WJXCTFJTTMTCBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methyl-1,2-oxazole
• IUPAC传统名: 3-ethyl-4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methyl-1,2-oxazole
• 别名: 5-[(3-ethyl-5-methylisoxazol-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): -0.4452707
• LogD (pH = 7.4): 0.06925151
• Log P: 0.08591413
• 摩尔折射率: 71.0826 cm^3
• 极化性: 25.783138 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: -0.74
• LOG S: -1.77
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2