N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase ID: 595962
• Molecular Formular: C23H23FN4O2
• Molecular Mass: 406.4527232
• Monoisotopic Mass: 406.18050422
• SMILES: n1(c(c(cn1)C(NC(=O)c1ccc(N2C(=O)CCC2)cc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC(=O)c1ccc(cc1)N1CCCC1=O)C
• InChI: InChI=1S/C23H23FN4O2/c1-15(21-14-25-28(16(21)2)20-6-3-5-18(24)13-20)26-23(30)17-8-10-19(11-9-17)27-12-4-7-22(27)29/h3,5-6,8-11,13-15H,4,7,12H2,1-2H3,(H,26,30)
• InChIKey: KQEHVTLURILDBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-(2-oxo-1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8333845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9453773
• LogD (pH = 7.4): 2.9454703
• Log P: 2.9454715
• Molar Refractivity: 113.6665 cm^3
• Polarizability: 42.76742 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.88
• LOG S: -6.61
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5