4-[1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-carbonyl]morpholine

• ChemBase ID: 516368
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(n(nc(n1)CC(C)C)c1c(ccc(c1)C)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cc1nn(c(n1)C(=O)N1CCOCC1)c1cc(C)ccc1C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)11-17-20-18(19(24)22-7-9-25-10-8-22)23(21-17)16-12-14(3)5-6-15(16)4/h5-6,12-13H,7-11H2,1-4H3
• InChIKey: HFNUGUCACLRVBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-carbonyl]morpholine
• IUPAC Traditional name: 4-[2-(2,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carbonyl]morpholine
• Synonyms: 4-{[1-(2,5-dimethylphenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]carbonyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5641289
• LogD (pH = 7.4): 3.564129
• Log P: 3.564129
• Molar Refractivity: 99.5006 cm^3
• Polarizability: 37.510757 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.26
• LOG S: -4.48
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4