5-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid

• ChemBase ID: 827607
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(c2n(nc(n2)C)C2CCCCC2)c(=O)c(cn(c1)C(C)C)C(=O)O
• Canonical SMILES: CC(n1cc(c(=O)c(c1)C(=O)O)c1nc(nn1C1CCCCC1)C)C
• InChI: InChI=1S/C18H24N4O3/c1-11(2)21-9-14(16(23)15(10-21)18(24)25)17-19-12(3)20-22(17)13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3,(H,24,25)
• InChIKey: CHLWXHDFGFUVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-cyclohexyl-3-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-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-1-isopropyl-4-oxopyridine-3-carboxylic acid
• Synonyms: 5-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)-1-isopropyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8831954
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5501244
• LogD (pH = 7.4): -0.078648545
• Log P: 3.172802
• Molar Refractivity: 105.7982 cm^3
• Polarizability: 35.45462 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -2.93
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 4