5-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 740731
• Molecular Formular: C11H12ClN5O2
• Molecular Mass: 281.69828
• Monoisotopic Mass: 281.06795233
• SMILES: c1(C(=O)NC(c2nc([nH]n2)C)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C11H12ClN5O2/c1-5(9-15-6(2)16-17-9)14-11(19)8-3-7(12)4-13-10(8)18/h3-5H,1-2H3,(H,13,18)(H,14,19)(H,15,16,17)
• InChIKey: MIEJDOFKDISDRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.816939
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.33879623
• LogD (pH = 7.4): 0.32365626
• Log P: 0.33928496
• Molar Refractivity: 71.4741 cm^3
• Polarizability: 25.939394 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.78
• LOG S: -1.04
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 3