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

• ChemBase编号: 724840
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n12c(cc(n1)CNC(=O)c1cc(=O)c(co1)OC)CN(CC2)CC(C)C
• Canonical SMILES: COc1coc(cc1=O)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C18H24N4O4/c1-12(2)9-21-4-5-22-14(10-21)6-13(20-22)8-19-18(24)16-7-15(23)17(25-3)11-26-16/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,19,24)
• InChIKey: ISBZZJSVVPMVSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.950523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8381977
• LogD (pH = 7.4): -0.06990477
• Log P: 0.6695237
• 摩尔折射率: 109.8675 cm^3
• 极化性: 36.972065 Å^3
• 极化表面积: 85.69 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: 1
• Log P: -0.62
• LOG S: -2.61
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 6