1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 611748
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c12c(CN(C2)C(=O)CCc2cnccc2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C15H18N4O2/c20-7-6-19-14-11-18(10-13(14)9-17-19)15(21)4-3-12-2-1-5-16-8-12/h1-2,5,8-9,20H,3-4,6-7,10-11H2
• InChIKey: JLWJCFQIIJYBMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 2-[5-(3-pyridin-3-ylpropanoyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

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): -0.48020324
• LogD (pH = 7.4): -0.38956338
• Log P: -0.38824055
• 摩尔折射率: 89.6657 cm^3
• 极化性: 29.753447 Å^3
• 极化表面积: 71.25 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: -0.83
• LOG S: -0.59
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5