N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 528957
• Molecular Formular: C25H27ClN4O2
• Molecular Mass: 450.96048
• Monoisotopic Mass: 450.1822538
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)C)NCc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C25H27ClN4O2/c1-17-2-4-18(5-3-17)14-25(13-11-23(32)29-25)12-10-22(31)27-15-20-16-28-30-24(20)19-6-8-21(26)9-7-19/h2-9,16H,10-15H2,1H3,(H,27,31)(H,28,30)(H,29,32)
• InChIKey: RHWNSVXOYKVHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.00962
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.016537
• LogD (pH = 7.4): 4.016649
• Log P: 4.01665
• Molar Refractivity: 126.3534 cm^3
• Polarizability: 49.563484 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.76
• LOG S: -4.27
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8