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

• ChemBase编号: 631381
• 分子式: C16H14N4OS
• 平均质量: 310.37356
• 单一同位素质量: 310.08883209
• SMILES: c1(nc(c(o1)C)Cn1ncc2c1nccc2)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1Cn1ncc2c1nccc2)c1sccc1C
• InChI: InChI=1S/C16H14N4OS/c1-10-5-7-22-14(10)16-19-13(11(2)21-16)9-20-15-12(8-18-20)4-3-6-17-15/h3-8H,9H2,1-2H3
• InChIKey: OIFJAJDUNJTRCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(3-methylthiophen-2-yl)-4-{1H-pyrazolo[3,4-b]pyridin-1-ylmethyl}-1,3-oxazole
• IUPAC传统名: 5-methyl-2-(3-methylthiophen-2-yl)-4-{pyrazolo[3,4-b]pyridin-1-ylmethyl}-1,3-oxazole
• 别名: 1-{[5-methyl-2-(3-methyl-2-thienyl)-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): 2.832495
• LogD (pH = 7.4): 2.8325105
• Log P: 2.8325107
• 摩尔折射率: 106.067 cm^3
• 极化性: 32.887558 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: 2.94
• LOG S: -3.97
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3