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

• ChemBase编号: 460868
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)Cc1ccc(N(C)C)cc1)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H26N4O/c1-25(2)21-10-8-19(9-11-21)15-23(28)26-12-13-27-22(17-26)16-20(24-27)14-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3
• InChIKey: OZPPQAONLBMATQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-[4-(dimethylamino)phenyl]ethan-1-one
• IUPAC传统名: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-[4-(dimethylamino)phenyl]ethanone
• 别名: 4-[2-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-2-oxoethyl]-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1313744
• LogD (pH = 7.4): 3.224639
• Log P: 3.225967
• 摩尔折射率: 124.1477 cm^3
• 极化性: 42.597504 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.57
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5