5-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

• ChemBase编号: 696572
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c12n(nc(c1)C#N)CCN(C(=O)C1CN(C(=O)C1)CC=C)C2
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCn2c(C1)cc(n2)C#N
• InChI: InChI=1S/C15H17N5O2/c1-2-3-18-9-11(6-14(18)21)15(22)19-4-5-20-13(10-19)7-12(8-16)17-20/h2,7,11H,1,3-6,9-10H2
• InChIKey: IQXXPYHNOOTEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• IUPAC传统名: 5-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• 别名: 5-[(1-allyl-5-oxopyrrolidin-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.462867
• LogD (pH = 7.4): -0.46286607
• Log P: -0.46286604
• 摩尔折射率: 90.7929 cm^3
• 极化性: 30.002342 Å^3
• 极化表面积: 82.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.38
• 极化表面积: 82.23 Å^2
• 可自由旋转的化学键: 3