3-(1,2-oxazolidin-2-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one

• ChemBase编号: 742278
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)CCN1OCCC1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)CCN1CCCO1
• InChI: InChI=1S/C17H25N5O3/c23-16(4-8-21-7-3-11-25-21)20-9-10-22-14(13-20)12-15(18-22)17(24)19-5-1-2-6-19/h12H,1-11,13H2
• InChIKey: GWHHKHBNTFIICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazolidin-2-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
• IUPAC传统名: 3-(1,2-oxazolidin-2-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
• 别名: 5-(3-isoxazolidin-2-ylpropanoyl)-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9626474
• LogD (pH = 7.4): -0.96247774
• Log P: -0.9624756
• 摩尔折射率: 103.7016 cm^3
• 极化性: 35.225548 Å^3
• 极化表面积: 70.91 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: 0
• Log P: -0.59
• LOG S: -2.54
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4