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

• ChemBase编号: 684773
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(cn(nc1C)c1ccccc1)CN1Cc2n(nc(c2)CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-15-17(13-26(22-15)19-6-4-3-5-7-19)12-24-8-9-25-20(14-24)10-18(23-25)11-21-16(2)27/h3-7,10,13H,8-9,11-12,14H2,1-2H3,(H,21,27)
• InChIKey: YYFGEPAVSDFLQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.899315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33626434
• LogD (pH = 7.4): 0.9440762
• Log P: 1.0587275
• 摩尔折射率: 116.3734 cm^3
• 极化性: 40.375393 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.24
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5