N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 517806
• Molecular Formular: C16H17FN4O2
• Molecular Mass: 316.3301832
• Monoisotopic Mass: 316.13355402
• SMILES: c1(C(=O)NC2CC(=O)N(C2)Cc2cc(F)ccc2)n(ncc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1ccnn1C
• InChI: InChI=1S/C16H17FN4O2/c1-20-14(5-6-18-20)16(23)19-13-8-15(22)21(10-13)9-11-3-2-4-12(17)7-11/h2-7,13H,8-10H2,1H3,(H,19,23)
• InChIKey: FLQVBGYOYBMPFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methylpyrazole-3-carboxamide
• Synonyms: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -3.44

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.527016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5062307
• LogD (pH = 7.4): 0.50624585
• Log P: 0.5062461
• Molar Refractivity: 93.7438 cm^3
• Polarizability: 30.760921 Å^3
• Polar Surface Area: 67.23 Å^2