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

• ChemBase编号: 524854
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n12c(cc(n1)CNC(=O)C(c1ccc(cc1)OC)O)CN(CC2)CC(C)C
• Canonical SMILES: COc1ccc(cc1)C(C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C)O
• InChI: InChI=1S/C20H28N4O3/c1-14(2)12-23-8-9-24-17(13-23)10-16(22-24)11-21-20(26)19(25)15-4-6-18(27-3)7-5-15/h4-7,10,14,19,25H,8-9,11-13H2,1-3H3,(H,21,26)
• InChIKey: ZHQNLTJFSOAYPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.354898
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1848454
• LogD (pH = 7.4): 0.5834443
• Log P: 1.3228791
• 摩尔折射率: 115.0751 cm^3
• 极化性: 40.203014 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.94
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7