5-({2-[3-(morpholin-4-yl)-3-oxopropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 735596
• 分子式: C17H23N7O4
• 平均质量: 389.40902
• 单一同位素质量: 389.18115225
• SMILES: c1(nc(on1)CN1Cc2n(nc(c2)CCC(=O)N2CCOCC2)CC1)C(=O)N
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CC2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C17H23N7O4/c18-16(26)17-19-14(28-21-17)11-22-3-4-24-13(10-22)9-12(20-24)1-2-15(25)23-5-7-27-8-6-23/h9H,1-8,10-11H2,(H2,18,26)
• InChIKey: OKNAXNBWQTXIEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[3-(morpholin-4-yl)-3-oxopropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({2-[3-(morpholin-4-yl)-3-oxopropyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[2-[3-(4-morpholinyl)-3-oxopropyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183388
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4908069
• LogD (pH = 7.4): -1.4787958
• Log P: -1.4786358
• 摩尔折射率: 110.8825 cm^3
• 极化性: 37.019005 Å^3
• 极化表面积: 132.61 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: 8
• 质子供体: 1
• Log P: -1.52
• LOG S: -2.05
• 极化表面积: 132.61 Å^2
• 可自由旋转的化学键: 6