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

• ChemBase编号: 593183
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n12c(cc(n1)CCC(=O)N1CCCC1)CN(CC2)CC#CCC
• Canonical SMILES: CCC#CCN1CCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C18H26N4O/c1-2-3-4-9-20-12-13-22-17(15-20)14-16(19-22)7-8-18(23)21-10-5-6-11-21/h14H,2,5-13,15H2,1H3
• InChIKey: FCOGLGBNOPKWJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(pent-2-yn-1-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(pent-2-yn-1-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-(2-pentyn-1-yl)-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): 1.0871677
• LogD (pH = 7.4): 1.5902237
• Log P: 1.6025006
• 摩尔折射率: 103.736 cm^3
• 极化性: 34.853844 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.72
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6