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

• ChemBase编号: 701802
• 分子式: C18H15FN4O2
• 平均质量: 338.3357032
• 单一同位素质量: 338.11790396
• SMILES: c1(nc(c(o1)C)Cn1ncc2c1nccc2)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)Cn1ncc2c1nccc2
• InChI: InChI=1S/C18H15FN4O2/c1-11-16(10-23-17-12(9-21-23)4-3-7-20-17)22-18(25-11)14-6-5-13(24-2)8-15(14)19/h3-9H,10H2,1-2H3
• InChIKey: ASDFFIHFPFKCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-{1H-pyrazolo[3,4-b]pyridin-1-ylmethyl}-1,3-oxazole
• IUPAC传统名: 2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-{pyrazolo[3,4-b]pyridin-1-ylmethyl}-1,3-oxazole
• 别名: 1-{[2-(2-fluoro-4-methoxyphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5269551
• LogD (pH = 7.4): 2.5269718
• Log P: 2.526972
• 摩尔折射率: 110.8155 cm^3
• 极化性: 34.64759 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.99
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4