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

• ChemBase编号: 410636
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(OC(F)(F)F)cccc1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-12(25)21-9-14-8-15-11-23(6-7-24(15)22-14)10-13-4-2-3-5-16(13)26-17(18,19)20/h2-5,8H,6-7,9-11H2,1H3,(H,21,25)
• InChIKey: XQBCBIKUBHFDPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.970169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1523118
• LogD (pH = 7.4): 2.270908
• Log P: 2.2726505
• 摩尔折射率: 96.4905 cm^3
• 极化性: 33.38558 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 0.68
• LOG S: -2.47
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6