3-{5-ethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 699030
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: n12c(cc(n1)CCC(=O)N1CCCC1)CN(CC2)CC
• Canonical SMILES: CCN1CCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C15H24N4O/c1-2-17-9-10-19-14(12-17)11-13(16-19)5-6-15(20)18-7-3-4-8-18/h11H,2-10,12H2,1H3
• InChIKey: OJFVPXGGMLTFQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-ethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-ethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-ethyl-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2347512
• LogD (pH = 7.4): -0.4614082
• Log P: 0.45022666
• 摩尔折射率: 90.8026 cm^3
• 极化性: 30.428143 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4