3-methyl-5-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,2-oxazole

• ChemBase编号: 646035
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1onc(c1)C)c1c[nH]nc1
• Canonical SMILES: Cc1noc(c1)CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C14H16N6O/c1-9-4-11(21-19-9)7-20-3-2-12-13(8-20)18-14(17-12)10-5-15-16-6-10/h4-6H,2-3,7-8H2,1H3,(H,15,16)(H,17,18)
• InChIKey: ZUGNCLWPSRKQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,2-oxazole
• IUPAC传统名: 3-methyl-5-{[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,2-oxazole
• 别名: 5-[(3-methylisoxazol-5-yl)methyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.576683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7337174
• LogD (pH = 7.4): 0.04857788
• Log P: 0.07817666
• 摩尔折射率: 89.6434 cm^3
• 极化性: 29.65387 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -1.56
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3