5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 629109
• Molecular Formular: C21H24F2N4O
• Molecular Mass: 386.4382664
• Monoisotopic Mass: 386.19181785
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C21H24F2N4O/c1-14-10-20-24-16(11-21(28)27(20)25-14)13-26-9-3-4-15(12-26)7-8-17-18(22)5-2-6-19(17)23/h2,5-6,10-11,15,24H,3-4,7-9,12-13H2,1H3
• InChIKey: RDGMPBDGCGHAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}methyl)-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.656422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1375158
• LogD (pH = 7.4): 2.9037147
• Log P: 3.62453
• Molar Refractivity: 106.8514 cm^3
• Polarizability: 39.049843 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