2-(2,3-difluorophenyl)-1-{2-[(dimethylamino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethan-1-one

• ChemBase编号: 777625
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: c12n(nc(c1)CN(C)C)CCN(C(=O)Cc1c(c(F)ccc1)F)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C17H20F2N4O/c1-21(2)10-13-9-14-11-22(6-7-23(14)20-13)16(24)8-12-4-3-5-15(18)17(12)19/h3-5,9H,6-8,10-11H2,1-2H3
• InChIKey: SZXWMHMPHNBZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-1-{2-[(dimethylamino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethan-1-one
• IUPAC传统名: 2-(2,3-difluorophenyl)-1-{2-[(dimethylamino)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethanone
• 别名: ({5-[(2,3-difluorophenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21292666
• LogD (pH = 7.4): 1.2592616
• Log P: 1.4604855
• 摩尔折射率: 98.859 cm^3
• 极化性: 32.844788 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4