2-methyl-5-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 534186
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cc(=O)n2c([nH]1)cc(n2)C)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-15-10-20-22-18(12-21(27)25(20)23-15)14-24-9-5-8-17(13-24)19(26)11-16-6-3-2-4-7-16/h2-4,6-7,10,12,17,22H,5,8-9,11,13-14H2,1H3
• InChIKey: AFASEDKSVOUJGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-methyl-5-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-methyl-5-{[3-(phenylacetyl)-1-piperidinyl]methyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.656043
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.72056866
• LogD (pH = 7.4): 2.2511473
• Log P: 2.4938295
• Molar Refractivity: 107.0089 cm^3
• Polarizability: 39.83707 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -2.56
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5