1-(2-hydroxyethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

• ChemBase编号: 493654
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c12c(CN(C(=O)Nc3c(N4C(=O)OCC4)cccc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C17H19N5O4/c23-7-5-22-15-11-20(10-12(15)9-18-22)16(24)19-13-3-1-2-4-14(13)21-6-8-26-17(21)25/h1-4,9,23H,5-8,10-11H2,(H,19,24)
• InChIKey: VFJPXNBATXZCCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.0988455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.007713918
• LogD (pH = 7.4): 0.0077561
• Log P: 0.007764998
• 摩尔折射率: 105.265 cm^3
• 极化性: 34.86233 Å^3
• 极化表面积: 99.93 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: 2
• Log P: -0.75
• LOG S: -2.48
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4