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

• ChemBase ID: 535444
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1cn(nc1)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)Cc1cccc(c1)F)CCc1cnn(c1)C
• InChI: InChI=1S/C18H21FN4O2/c1-22-10-14(9-20-22)5-6-17(24)21-16-8-18(25)23(12-16)11-13-3-2-4-15(19)7-13/h2-4,7,9-10,16H,5-6,8,11-12H2,1H3,(H,21,24)
• InChIKey: YFDNBEKDGRTWSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.666668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0108757
• LogD (pH = 7.4): 1.0109777
• Log P: 1.010979
• Molar Refractivity: 102.5187 cm^3
• Polarizability: 34.61789 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -3.52
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6