2-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 343245
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1c(C)oc2c1C(=O)CCC2)C
• InChI: InChI=1S/C21H28N4O3/c1-13(2)11-24-7-8-25-16(12-24)9-15(23-25)10-22-21(27)19-14(3)28-18-6-4-5-17(26)20(18)19/h9,13H,4-8,10-12H2,1-3H3,(H,22,27)
• InChIKey: LFKFZGREXDALQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.692423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88039935
• LogD (pH = 7.4): 0.88789517
• Log P: 1.6273227
• 摩尔折射率: 119.1856 cm^3
• 极化性: 40.36255 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.33
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5