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

• ChemBase编号: 774774
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(c(OC)ccc1)OC)CC2
• Canonical SMILES: COc1c(cccc1OC)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C18H24N4O3/c1-13(23)19-10-15-9-16-12-21(7-8-22(16)20-15)11-14-5-4-6-17(24-2)18(14)25-3/h4-6,9H,7-8,10-12H2,1-3H3,(H,19,23)
• InChIKey: MPNAFDXSXDLTKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2,3-dimethoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• IUPAC传统名: N-({5-[(2,3-dimethoxyphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• 别名: N-{[5-(2,3-dimethoxybenzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.914608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13043246
• LogD (pH = 7.4): 0.5181351
• Log P: 0.52619636
• 摩尔折射率: 106.3466 cm^3
• 极化性: 36.58711 Å^3
• 极化表面积: 68.62 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: 1
• Log P: -0.53
• LOG S: -2.57
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6