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

• ChemBase ID: 502767
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)ethan-1-one
• IUPAC Traditional name: 2-phenyl-1-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)ethanone
• Synonyms: 2-phenyl-1-[1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-3-piperidinyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.395802
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.343945
• LogD (pH = 7.4): 2.3439484
• Log P: 2.3439486
• Molar Refractivity: 109.1463 cm^3
• Polarizability: 37.06173 Å^3
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.42
• LOG S: -2.69
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 4