N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase ID: 684516
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: c1(CN(C(=O)CCC2(NC(=O)CC2)Cc2c3c(c(cc2)OC)cccc3)C)c([nH]nc1C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N1)CCC(=O)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C26H32N4O3/c1-17-22(18(2)29-28-17)16-30(3)25(32)12-14-26(13-11-24(31)27-26)15-19-9-10-23(33-4)21-8-6-5-7-20(19)21/h5-10H,11-16H2,1-4H3,(H,27,31)(H,28,29)
• InChIKey: BTADZGBJBFZIGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• IUPAC Traditional name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• Synonyms: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.249703
• LogD (pH = 7.4): 2.252486
• Log P: 2.2525218
• Molar Refractivity: 129.2945 cm^3
• Polarizability: 50.376038 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -3.51
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7