1-(4-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 619148
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(nc(cc1N1CCN(C(=O)C)CC1)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: CC(=O)N1CCN(CC1)c1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-14-15(2)22-25-19(24-11-9-23(10-12-24)16(3)26)13-18(21-20(14)25)17-7-5-4-6-8-17/h4-8,13H,9-12H2,1-3H3
• InChIKey: TZEYXHPXSSCHON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)ethanone
• 别名: 7-(4-acetyl-1-piperazinyl)-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6019197
• LogD (pH = 7.4): 2.6021852
• Log P: 2.6021886
• 摩尔折射率: 112.1737 cm^3
• 极化性: 39.52819 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.68
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2