2-(2-chlorophenyl)-5-methyl-4-{1H-pyrazolo[3,4-b]pyridin-1-ylmethyl}-1,3-oxazole

• ChemBase编号: 609568
• 分子式: C17H13ClN4O
• 平均质量: 324.76432
• 单一同位素质量: 324.07778874
• SMILES: c1(nc(c(o1)C)Cn1ncc2c1nccc2)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1Cn1ncc2c1nccc2)c1ccccc1Cl
• InChI: InChI=1S/C17H13ClN4O/c1-11-15(10-22-16-12(9-20-22)5-4-8-19-16)21-17(23-11)13-6-2-3-7-14(13)18/h2-9H,10H2,1H3
• InChIKey: FGYSQJFTIWJBCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-5-methyl-4-{1H-pyrazolo[3,4-b]pyridin-1-ylmethyl}-1,3-oxazole
• IUPAC传统名: 2-(2-chlorophenyl)-5-methyl-4-{pyrazolo[3,4-b]pyridin-1-ylmethyl}-1,3-oxazole
• 别名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1459687
• LogD (pH = 7.4): 3.1459858
• Log P: 3.145986
• 摩尔折射率: 108.9407 cm^3
• 极化性: 34.338245 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.17
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3