2-phenyl-1-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)ethan-1-one

• ChemBase编号: 502767
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cnn2c1nccc2)Cc1ccccc1
• InChI: InChI=1S/C20H20N4O2/c25-18(12-15-6-2-1-3-7-15)16-8-4-10-23(14-16)20(26)17-13-22-24-11-5-9-21-19(17)24/h1-3,5-7,9,11,13,16H,4,8,10,12,14H2
• InChIKey: IOVFXRAUHUVJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)ethan-1-one
• IUPAC传统名: 2-phenyl-1-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)ethanone
• 别名: 2-phenyl-1-[1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-3-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.395802
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.343945
• LogD (pH = 7.4): 2.3439484
• Log P: 2.3439486
• 摩尔折射率: 109.1463 cm^3
• 极化性: 37.06173 Å^3
• 极化表面积: 67.57 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: 4
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.69
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4