3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-[3-(1H-pyrazol-1-yl)propyl]propanamide

• ChemBase ID: 342571
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1C(Cc2ccccc2)(CCC(=O)NCCCn2nccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C20H26N4O2/c25-18(21-12-4-14-24-15-5-13-22-24)8-10-20(11-9-19(26)23-20)16-17-6-2-1-3-7-17/h1-3,5-7,13,15H,4,8-12,14,16H2,(H,21,25)(H,23,26)
• InChIKey: HFUKOWJNNLJZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-[3-(1H-pyrazol-1-yl)propyl]propanamide
• IUPAC Traditional name: 3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-[3-(pyrazol-1-yl)propyl]propanamide
• Synonyms: 3-(2-benzyl-5-oxo-2-pyrrolidinyl)-N-[3-(1H-pyrazol-1-yl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.285928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1268559
• LogD (pH = 7.4): 1.1269904
• Log P: 1.1269922
• Molar Refractivity: 111.301 cm^3
• Polarizability: 38.67654 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -2.57
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9