N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 741616
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCc1c[nH]nc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc2c1cccc2)CCCc1c[nH]nc1
• InChI: InChI=1S/C22H24N4O2/c27-21(10-3-5-16-12-23-24-13-16)25-19-11-22(28)26(15-19)14-18-8-4-7-17-6-1-2-9-20(17)18/h1-2,4,6-9,12-13,19H,3,5,10-11,14-15H2,(H,23,24)(H,25,27)
• InChIKey: BOEWEZLAQGTRQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC Traditional name: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide
• Synonyms: N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293188
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1785026
• LogD (pH = 7.4): 2.1786447
• Log P: 2.1786463
• Molar Refractivity: 108.1375 cm^3
• Polarizability: 42.49503 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -3.51
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7