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

• ChemBase编号: 632689
• 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)Cc1nc(oc1)C)c1c[nH]nc1
• Canonical SMILES: Cc1occ(n1)CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C14H16N6O/c1-9-17-11(8-21-9)6-20-3-2-12-13(7-20)19-14(18-12)10-4-15-16-5-10/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)(H,18,19)
• InChIKey: IICNRJUFZPHPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,3-oxazole
• IUPAC传统名: 2-methyl-4-{[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,3-oxazole
• 别名: 5-[(2-methyl-1,3-oxazol-4-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: 11.576687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6417825
• LogD (pH = 7.4): -0.20141833
• Log P: -0.19131202
• 摩尔折射率: 88.3603 cm^3
• 极化性: 29.65304 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: -0.37
• LOG S: -1.25
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3