5-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 710424
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c1(c2n(ncn2)C2CCCCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)c1ncnn1C1CCCCC1
• InChI: InChI=1S/C15H17N5O/c1-10-13(7-11(8-16)15(21)19-10)14-17-9-18-20(14)12-5-3-2-4-6-12/h7,9,12H,2-6H2,1H3,(H,19,21)
• InChIKey: QARXARXINSDIMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-(2-cyclohexyl-1,2,4-triazol-3-yl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Log P: 1.4648477
• Molar Refractivity: 91.8639 cm^3
• Polarizability: 29.32 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.4297132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4603528
• LogD (pH = 7.4): 1.222371

供应商提供(Chembridge)

• Log P: 1.25
• LOG S: -2.6
• Polar Surface Area: 87.36 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1