4-[(1-cyclohexyl-3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-2-one

• ChemBase ID: 446087
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(nc(nn1C1CCCCC1)c1ccccc1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nc(nn1C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C19H25N5O/c25-18-14-23(12-11-20-18)13-17-21-19(15-7-3-1-4-8-15)22-24(17)16-9-5-2-6-10-16/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,20,25)
• InChIKey: SVZCEIGUXYJPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-cyclohexyl-3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[(2-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-2-one
• Synonyms: 4-[(1-cyclohexyl-3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.104113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5856044
• LogD (pH = 7.4): 2.6172726
• Log P: 2.6176918
• Molar Refractivity: 119.265 cm^3
• Polarizability: 37.979465 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -3.8
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4