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

• ChemBase编号: 347152
• 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)c3cc(O)ccc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C1CN(C(=O)C1)c1cccc(c1)O
• InChI: InChI=1S/C18H20N4O4/c23-5-4-22-16-11-20(9-13(16)8-19-22)18(26)12-6-17(25)21(10-12)14-2-1-3-15(24)7-14/h1-3,7-8,12,23-24H,4-6,9-11H2
• InChIKey: LUXYKBUGNVOFPF-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-(3-hydroxyphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-1-(3-hydroxyphenyl)pyrrolidin-2-one
• 别名: 4-{[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}-1-(3-hydroxyphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.211154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.849154
• LogD (pH = 7.4): -0.8556362
• Log P: -0.84901905
• 摩尔折射率: 104.855 cm^3
• 极化性: 35.463696 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: -1.32
• LOG S: -1.98
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 4