4-cyclohexyl-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 544787
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: n1(c(=O)[nH]nc1CCc1c([nH]nc1C)C)C1CCCCC1
• Canonical SMILES: Cc1[nH]nc(c1CCc1n[nH]c(=O)n1C1CCCCC1)C
• InChI: InChI=1S/C15H23N5O/c1-10-13(11(2)17-16-10)8-9-14-18-19-15(21)20(14)12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,16,17)(H,19,21)
• InChIKey: FZSUVWWWHYNVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-cyclohexyl-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-cyclohexyl-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.246126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3733835
• LogD (pH = 7.4): 2.3764932
• Log P: 2.3771122
• Molar Refractivity: 81.828 cm^3
• Polarizability: 30.630888 Å^3
• Polar Surface Area: 73.38 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: 2.34
• LOG S: -3.31
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 4