4-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-1-(4-hydroxyphenyl)pyrrolidin-2-one

• ChemBase编号: 434930
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12c(CN(C(=O)C3CN(C(=O)C3)c3ccc(cc3)O)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C1CN(C(=O)C1)c1ccc(cc1)O
• InChI: InChI=1S/C18H20N4O4/c23-6-5-22-16-11-20(9-13(16)8-19-22)18(26)12-7-17(25)21(10-12)14-1-3-15(24)4-2-14/h1-4,8,12,23-24H,5-7,9-11H2
• InChIKey: SJPOOJNPNMELAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-1-(4-hydroxyphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-1-(4-hydroxyphenyl)pyrrolidin-2-one
• 别名: 4-{[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}-1-(4-hydroxyphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.410061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8491232
• LogD (pH = 7.4): -0.8532176
• Log P: -0.84901905
• 摩尔折射率: 104.855 cm^3
• 极化性: 35.462914 Å^3
• 极化表面积: 98.9 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: -1.0
• LOG S: -2.25
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 4