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

• ChemBase ID: 756536
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCc1c[nH]nc1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1ccc(cc1)F)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H23FN4O2/c20-16-6-4-14(5-7-16)8-9-24-13-17(10-19(24)26)23-18(25)3-1-2-15-11-21-22-12-15/h4-7,11-12,17H,1-3,8-10,13H2,(H,21,22)(H,23,25)
• InChIKey: UZGIYJXXQXEPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.23732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6203891
• LogD (pH = 7.4): 1.620531
• Log P: 1.6205329
• Molar Refractivity: 96.6587 cm^3
• Polarizability: 36.52986 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.14
• LOG S: -2.79
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8