6-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 673963
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: n12c(=O)c(C(=O)N3C(c4occc4)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CCCC1c1ccco1
• InChI: InChI=1S/C16H16N4O3/c1-10-8-14-17-9-11(16(22)20(14)18-10)15(21)19-6-2-4-12(19)13-5-3-7-23-13/h3,5,7-9,12,17H,2,4,6H2,1H3
• InChIKey: LIJQGMAKSFIZHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.878725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71487176
• LogD (pH = 7.4): 0.7147366
• Log P: 0.7148736
• Molar Refractivity: 83.323 cm^3
• Polarizability: 30.854206 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.19
• LOG S: -2.63
• Polar Surface Area: 83.61 Å^2
• Rotatable Bonds: 2