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

• ChemBase ID: 351549
• Molecular Formular: C26H29FN4O3
• Molecular Mass: 464.5318632
• Monoisotopic Mass: 464.22236903
• SMILES: n1(ncc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCc2cnn(c2)Cc2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C26H29FN4O3/c1-34-23-13-20(7-8-22(23)27)14-26(12-10-25(33)30-26)11-9-24(32)28-15-21-16-29-31(18-21)17-19-5-3-2-4-6-19/h2-8,13,16,18H,9-12,14-15,17H2,1H3,(H,28,32)(H,30,33)
• InChIKey: WQEOCRZZUPQNPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.241735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6992204
• LogD (pH = 7.4): 2.6992872
• Log P: 2.6992884
• Molar Refractivity: 138.2514 cm^3
• Polarizability: 48.535477 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.5
• LOG S: -4.29
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9