3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 313933
• Molecular Formular: C25H27FN4O3
• Molecular Mass: 450.5052832
• Monoisotopic Mass: 450.20671896
• SMILES: n1(nccc1)c1cc(CNC(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)ccc1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCc2cccc(c2)n2cccn2)CCC(=O)N1
• InChI: InChI=1S/C25H27FN4O3/c1-33-21-7-6-19(22(26)15-21)16-25(11-9-24(32)29-25)10-8-23(31)27-17-18-4-2-5-20(14-18)30-13-3-12-28-30/h2-7,12-15H,8-11,16-17H2,1H3,(H,27,31)(H,29,32)
• InChIKey: NSGMXQYKQJTWMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[3-(pyrazol-1-yl)phenyl]methyl}propanamide
• Synonyms: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[3-(1H-pyrazol-1-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.497649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6327164
• LogD (pH = 7.4): 2.6327727
• Log P: 2.6327739
• Molar Refractivity: 123.0971 cm^3
• Polarizability: 47.43821 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.87
• LOG S: -4.05
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8