3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide

• ChemBase ID: 336789
• Molecular Formular: C22H24N4O2S
• Molecular Mass: 408.51656
• Monoisotopic Mass: 408.16199703
• SMILES: c1([nH]nc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1cscc1)c1ccccc1
• Canonical SMILES: O=C(NCc1n[nH]c(c1)c1ccccc1)CCC1(CCC(=O)N1)Cc1cscc1
• InChI: InChI=1S/C22H24N4O2S/c27-20(23-14-18-12-19(26-25-18)17-4-2-1-3-5-17)6-9-22(10-7-21(28)24-22)13-16-8-11-29-15-16/h1-5,8,11-12,15H,6-7,9-10,13-14H2,(H,23,27)(H,24,28)(H,25,26)
• InChIKey: BUOGAVQNCABPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide
• Synonyms: 3-[5-oxo-2-(3-thienylmethyl)-2-pyrrolidinyl]-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.515871
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2951999
• LogD (pH = 7.4): 2.2952158
• Log P: 2.295249
• Molar Refractivity: 113.3405 cm^3
• Polarizability: 44.575584 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.45
• LOG S: -3.64
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8