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

• ChemBase编号: 604840
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n12c(cc(n1)CNC(=O)COc1ccc(C(=O)C)cc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)COc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C21H28N4O3/c1-15(2)12-24-8-9-25-19(13-24)10-18(23-25)11-22-21(27)14-28-20-6-4-17(5-7-20)16(3)26/h4-7,10,15H,8-9,11-14H2,1-3H3,(H,22,27)
• InChIKey: IHJFTSTZCIQIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(4-acetylphenoxy)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: 2-(4-acetylphenoxy)-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: 13.065058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0718046
• LogD (pH = 7.4): 0.69648904
• Log P: 1.43592
• 摩尔折射率: 118.9167 cm^3
• 极化性: 41.48223 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.21
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8