N-{[5-(3-fluoropyridin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

• ChemBase编号: 522245
• 分子式: C14H16FN5O
• 平均质量: 289.3081432
• 单一同位素质量: 289.13388838
• SMILES: c12n(nc(c1)CNC(=O)C)CCN(c1ncccc1F)C2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)c1ncccc1F
• InChI: InChI=1S/C14H16FN5O/c1-10(21)17-8-11-7-12-9-19(5-6-20(12)18-11)14-13(15)3-2-4-16-14/h2-4,7H,5-6,8-9H2,1H3,(H,17,21)
• InChIKey: XKEOEAREXNWNOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3-fluoropyridin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC传统名: N-{[5-(3-fluoropyridin-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: N-{[5-(3-fluoropyridin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.271394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51318294
• LogD (pH = 7.4): 0.5274873
• Log P: 0.527673
• 摩尔折射率: 87.6791 cm^3
• 极化性: 28.152979 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: -0.78
• LOG S: -1.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3