N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 536768
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NC1CC(=O)N(Cc2c3c(ccc2)cccc3)C1
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C22H24N4O2/c1-14(2)19-11-20(25-24-19)22(28)23-17-10-21(27)26(13-17)12-16-8-5-7-15-6-3-4-9-18(15)16/h3-9,11,14,17H,10,12-13H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: LSOPLCZBPFKTIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-isopropyl-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.604109
• LogD (pH = 7.4): 2.6023338
• Log P: 2.604237
• Molar Refractivity: 108.5545 cm^3
• Polarizability: 42.202248 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.92
• LOG S: -3.58
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5