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

• ChemBase编号: 408778
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n12c(cc(n1)CNC(=O)COc1ccc(F)cc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)COc1ccc(cc1)F)C
• InChI: InChI=1S/C19H25FN4O2/c1-14(2)11-23-7-8-24-17(12-23)9-16(22-24)10-21-19(25)13-26-18-5-3-15(20)4-6-18/h3-6,9,14H,7-8,10-13H2,1-2H3,(H,21,25)
• InChIKey: OFRDHGZNIHTBTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(4-fluorophenoxy)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: 2-(4-fluorophenoxy)-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: 12.563131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48674962
• LogD (pH = 7.4): 1.2815411
• Log P: 2.0209744
• 摩尔折射率: 108.7303 cm^3
• 极化性: 37.423607 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.48
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7