1-[4-(4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 851160
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(nc(cc1N1CCN(c3ccc(C(=O)C)cc3)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCN(CC1)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C20H23N5O/c1-14-13-20(25-19(21-14)12-15(2)22-25)24-10-8-23(9-11-24)18-6-4-17(5-7-18)16(3)26/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: QAIICXYHIKSNQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)phenyl]ethanone
• 别名: 1-{4-[4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.5634
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4084704
• LogD (pH = 7.4): 2.4089293
• Log P: 2.408935
• 摩尔折射率: 113.5899 cm^3
• 极化性: 38.15101 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.99
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3