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

• ChemBase编号: 444260
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCc1cc(no1)c1cnccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H20N6O2/c25-18(4-3-14-8-15-11-20-6-7-24(15)22-14)21-12-16-9-17(23-26-16)13-2-1-5-19-10-13/h1-2,5,8-10,20H,3-4,6-7,11-12H2,(H,21,25)
• InChIKey: INQKQEFVRMAKQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.407829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2230277
• LogD (pH = 7.4): -0.53339964
• Log P: -0.09467985
• 摩尔折射率: 106.861 cm^3
• 极化性: 37.583797 Å^3
• 极化表面积: 97.87 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: 6
• 质子供体: 2
• Log P: -1.87
• LOG S: -1.48
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6