N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase ID: 340589
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(cn(nc1)C)CN(C(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1cnn(c1)C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-27(16-19-15-25-28(2)17-19)23(30)10-12-24(11-9-22(29)26-24)14-18-7-8-20-5-3-4-6-21(20)13-18/h3-8,13,15,17H,9-12,14,16H2,1-2H3,(H,26,29)
• InChIKey: DPCRTFLRFDPDEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• Synonyms: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.202857
• LogD (pH = 7.4): 2.2029364
• Log P: 2.2029376
• Molar Refractivity: 128.3061 cm^3
• Polarizability: 46.100353 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.77
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7