N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,6-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 317650
• Molecular Formular: C18H17FN4O2
• Molecular Mass: 340.3515832
• Monoisotopic Mass: 340.13355402
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)c1cc(=O)[nH]c(c1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C18H17FN4O2/c1-11-7-13(8-16(24)21-11)18(25)23(2)10-14-9-20-22-17(14)12-3-5-15(19)6-4-12/h3-9H,10H2,1-2H3,(H,20,22)(H,21,24)
• InChIKey: NEVDRJYUNGTSGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,6-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N,2-dimethyl-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,6-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.873656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0328794
• LogD (pH = 7.4): 1.0328505
• Log P: 1.0329835
• Molar Refractivity: 95.0093 cm^3
• Polarizability: 35.509884 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.16
• LOG S: -2.67
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 4