3-{2-[3-(2-ethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 392872
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN1C(=O)OCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C19H22N4O4/c1-2-26-16-6-4-3-5-13(16)18-14-11-22(8-7-15(14)20-21-18)17(24)12-23-9-10-27-19(23)25/h3-6H,2,7-12H2,1H3,(H,20,21)
• InChIKey: DIOAOPSICKKHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2-ethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[3-(2-ethoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[3-(2-ethoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.774587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97523564
• LogD (pH = 7.4): 0.97527975
• Log P: 0.97528046
• 摩尔折射率: 99.1876 cm^3
• 极化性: 38.841957 Å^3
• 极化表面积: 87.76 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.85
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5