N-[(5-{[3-(trifluoromethyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase编号: 492075
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O/c1-12(25)21-9-15-8-16-11-23(5-6-24(16)22-15)10-13-3-2-4-14(7-13)17(18,19)20/h2-4,7-8H,5-6,9-11H2,1H3,(H,21,25)
• InChIKey: KISHTLBVDXSVBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[3-(trifluoromethyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC传统名: N-[(5-{[3-(trifluoromethyl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• 别名: N-({5-[3-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.175401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36972305
• LogD (pH = 7.4): 1.6153023
• Log P: 1.7193873
• 摩尔折射率: 99.3939 cm^3
• 极化性: 32.625202 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.33
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5