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

• ChemBase编号: 653575
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN1C(=O)OCC1)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C20H24N4O3/c1-2-3-14-4-6-15(7-5-14)19-16-12-23(9-8-17(16)21-22-19)18(25)13-24-10-11-27-20(24)26/h4-7H,2-3,8-13H2,1H3,(H,21,22)
• InChIKey: HJNJAZNCZUOCAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.09621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1786022
• LogD (pH = 7.4): 2.1787012
• Log P: 2.1787026
• 摩尔折射率: 102.219 cm^3
• 极化性: 39.90778 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.17
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5