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

• ChemBase编号: 604247
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(nc(c(o1)C)Cn1ncc2c1nccc2)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)Cn1ncc2c1nccc2)OC
• InChI: InChI=1S/C19H18N4O3/c1-12-16(11-23-18-13(10-21-23)5-4-8-20-18)22-19(26-12)15-9-14(24-2)6-7-17(15)25-3/h4-10H,11H2,1-3H3
• InChIKey: XCAYFIOQNZIZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-5-methyl-4-{1H-pyrazolo[3,4-b]pyridin-1-ylmethyl}-1,3-oxazole
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-5-methyl-4-{pyrazolo[3,4-b]pyridin-1-ylmethyl}-1,3-oxazole
• 别名: 1-{[2-(2,5-dimethoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.226582
• LogD (pH = 7.4): 2.2265985
• Log P: 2.2265987
• 摩尔折射率: 117.0623 cm^3
• 极化性: 37.497314 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.16
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5