3-[2-(2-{[benzyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 715690
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12n(nc(c1)CN(Cc1ccccc1)C)CCN(C(=O)CN1C(=O)OCC1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)CN1CCOC1=O)Cc1ccccc1
• InChI: InChI=1S/C20H25N5O3/c1-22(12-16-5-3-2-4-6-16)13-17-11-18-14-23(7-8-25(18)21-17)19(26)15-24-9-10-28-20(24)27/h2-6,11H,7-10,12-15H2,1H3
• InChIKey: ZCGUOBYQNKKRHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-{[benzyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-(2-{[benzyl(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• 别名: 3-{2-[2-{[benzyl(methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.311441
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9294448
• LogD (pH = 7.4): 0.46990976
• Log P: 0.63137394
• 摩尔折射率: 115.6717 cm^3
• 极化性: 40.18019 Å^3
• 极化表面积: 70.91 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: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.55
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6