6-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-7-methyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one

• ChemBase ID: 664964
• Molecular Formular: C21H23FN4O2
• Molecular Mass: 382.4313232
• Monoisotopic Mass: 382.18050422
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnc2n(c1C)[nH]c(=O)c2
• InChI: InChI=1S/C21H23FN4O2/c1-14-18(12-23-19-11-20(27)24-26(14)19)21(28)25-10-2-3-16(13-25)5-4-15-6-8-17(22)9-7-15/h6-9,11-12,16H,2-5,10,13H2,1H3,(H,24,27)
• InChIKey: HNRKSVCBJKVMTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.794816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2200842
• LogD (pH = 7.4): 2.205695
• Log P: 2.2208657
• Molar Refractivity: 115.6128 cm^3
• Polarizability: 39.175865 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -4.34
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4