3-acetyl-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 699309
• Molecular Formular: C18H19FN4O3
• Molecular Mass: 358.3668632
• Monoisotopic Mass: 358.14411871
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C18H19FN4O3/c1-11(24)15-9-16(22-21-15)18(26)20-14-8-17(25)23(10-14)7-6-12-2-4-13(19)5-3-12/h2-5,9,14H,6-8,10H2,1H3,(H,20,26)(H,21,22)
• InChIKey: UJKLVIZSUNFGDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-acetyl-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-acetyl-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8619475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.61289173
• LogD (pH = 7.4): 0.48959652
• Log P: 0.6147291
• Molar Refractivity: 93.3136 cm^3
• Polarizability: 34.61607 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.58
• LOG S: -2.63
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6