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

• ChemBase ID: 489638
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCn1nccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc2c1cccc2)CCCn1cccn1
• InChI: InChI=1S/C22H24N4O2/c27-21(10-4-12-26-13-5-11-23-26)24-19-14-22(28)25(16-19)15-18-8-3-7-17-6-1-2-9-20(17)18/h1-3,5-9,11,13,19H,4,10,12,14-16H2,(H,24,27)
• InChIKey: TYYBSGVLENTEEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.553168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7789578
• LogD (pH = 7.4): 1.7790924
• Log P: 1.7790941
• Molar Refractivity: 118.3829 cm^3
• Polarizability: 42.49631 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -3.29
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7