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

• ChemBase编号: 404504
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n12c(cc(n1)CNC(=O)Cc1c(O)cccc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Cc1ccccc1O)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)12-22-7-8-23-17(13-22)10-16(21-23)11-20-19(25)9-15-5-3-4-6-18(15)24/h3-6,10,14,24H,7-9,11-13H2,1-2H3,(H,20,25)
• InChIKey: KMSJKLDZGPRIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2-hydroxyphenyl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: 2-(2-hydroxyphenyl)-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: 9.310841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.61479205
• LogD (pH = 7.4): 1.1480949
• Log P: 1.6668916
• 摩尔折射率: 109.2546 cm^3
• 极化性: 37.66739 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.59
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6