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

• ChemBase编号: 368627
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c12c(CN(C(=O)C3CN(C(=O)C3)CC(C)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C1CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C16H24N4O3/c1-11(2)7-18-8-12(5-15(18)22)16(23)19-9-13-6-17-20(3-4-21)14(13)10-19/h6,11-12,21H,3-5,7-10H2,1-2H3
• InChIKey: OVRHLOYFPIFZAQ-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-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 4-{[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}-1-isobutylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.394795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9591601
• LogD (pH = 7.4): -0.9591096
• Log P: -0.95910895
• 摩尔折射率: 96.8407 cm^3
• 极化性: 32.62876 Å^3
• 极化表面积: 78.67 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: -0.93
• LOG S: -2.05
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5