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

• ChemBase编号: 656121
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n12c(cc(n1)CNC(=O)Cc1ccc(cc1)OCC)CN(CC2)CC(C)C
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C21H30N4O2/c1-4-27-20-7-5-17(6-8-20)11-21(26)22-13-18-12-19-15-24(14-16(2)3)9-10-25(19)23-18/h5-8,12,16H,4,9-11,13-15H2,1-3H3,(H,22,26)
• InChIKey: XONIXBPEHPHVLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.181024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11287982
• LogD (pH = 7.4): 1.655415
• Log P: 2.3948455
• 摩尔折射率: 118.4855 cm^3
• 极化性: 41.42144 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.39
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8