2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 339214
• Molecular Formular: C25H27N5O4
• Molecular Mass: 461.51298
• Monoisotopic Mass: 461.20630437
• SMILES: n1(ncc(c1)NC(=O)Cc1c(OC)cccc1)CC(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cnn(c1)CC(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C25H27N5O4/c1-34-22-6-3-2-5-19(22)13-23(31)28-20-15-27-29(16-20)17-24(32)26-14-18-8-10-21(11-9-18)30-12-4-7-25(30)33/h2-3,5-6,8-11,15-16H,4,7,12-14,17H2,1H3,(H,26,32)(H,28,31)
• InChIKey: DNHAUSFMODXEDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-{4-[2-(2-methoxyphenyl)acetamido]pyrazol-1-yl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-(2-methoxyphenyl)-N-[1-(2-oxo-2-{[4-(2-oxo-1-pyrrolidinyl)benzyl]amino}ethyl)-1H-pyrazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2634367
• LogD (pH = 7.4): 1.2634333
• Log P: 1.2634541
• Molar Refractivity: 139.2998 cm^3
• Polarizability: 48.305676 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.09
• LOG S: -5.48
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 8