5-{1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid

• ChemBase ID: 700309
• Molecular Formular: C18H17FN4O3
• Molecular Mass: 356.3509832
• Monoisotopic Mass: 356.12846864
• SMILES: c1(c2n(ncn2)Cc2ccc(F)cc2)c(=O)c(cn(c1)C(C)C)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1ncnc1c1cn(cc(c1=O)C(=O)O)C(C)C
• InChI: InChI=1S/C18H17FN4O3/c1-11(2)22-8-14(16(24)15(9-22)18(25)26)17-20-10-21-23(17)7-12-3-5-13(19)6-4-12/h3-6,8-11H,7H2,1-2H3,(H,25,26)
• InChIKey: XDQHMBAEXZIWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-{2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-1-isopropyl-4-oxopyridine-3-carboxylic acid
• Synonyms: 5-[1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-1-isopropyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5678608
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.74519616
• LogD (pH = 7.4): -0.6824233
• Log P: 2.6715739
• Molar Refractivity: 104.9886 cm^3
• Polarizability: 34.515713 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -2.65
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 5