7-oxo-5-(5-propyl-1,2-oxazol-3-yl)-2-(pyrrolidin-1-yl)-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase编号: 677989
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c12n(nc(c1C#N)N1CCCC1)c(=O)cc([nH]2)c1noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)c1cc(=O)n2c([nH]1)c(C#N)c(n2)N1CCCC1
• InChI: InChI=1S/C17H18N6O2/c1-2-5-11-8-14(21-25-11)13-9-15(24)23-16(19-13)12(10-18)17(20-23)22-6-3-4-7-22/h8-9,19H,2-7H2,1H3
• InChIKey: WNIXKVIIWHZDCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-oxo-5-(5-propyl-1,2-oxazol-3-yl)-2-(pyrrolidin-1-yl)-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC传统名: 7-oxo-5-(5-propyl-1,2-oxazol-3-yl)-2-(pyrrolidin-1-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• 别名: 7-oxo-5-(5-propylisoxazol-3-yl)-2-pyrrolidin-1-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.245842
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.284905
• LogD (pH = 7.4): 2.284326
• Log P: 2.2849143
• 摩尔折射率: 95.8594 cm^3
• 极化性: 33.646126 Å^3
• 极化表面积: 99.98 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: 1
• Log P: 1.37
• LOG S: -3.1
• 极化表面积: 103.22 Å^2
• 可自由旋转的化学键: 4