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

• ChemBase ID: 373466
• Molecular Formular: C21H24F2N4O
• Molecular Mass: 386.4382664
• Monoisotopic Mass: 386.19181785
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C21H24F2N4O/c1-14-9-20-24-18(11-21(28)27(20)25-14)13-26-8-2-3-15(12-26)4-5-16-6-7-17(22)10-19(16)23/h6-7,9-11,15,24H,2-5,8,12-13H2,1H3
• InChIKey: FLLQGZKUPMWIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.656552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0364213
• LogD (pH = 7.4): 2.8095832
• Log P: 3.62453
• Molar Refractivity: 106.8514 cm^3
• Polarizability: 39.0481 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.76
• LOG S: -4.22
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5