2-{5-[2-(morpholin-4-yl)phenyl]-3-phenyl-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase ID: 540144
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(nc(nn1CCO)c1ccccc1)c1c(N2CCOCC2)cccc1
• Canonical SMILES: OCCn1nc(nc1c1ccccc1N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c25-13-10-24-20(21-19(22-24)16-6-2-1-3-7-16)17-8-4-5-9-18(17)23-11-14-26-15-12-23/h1-9,25H,10-15H2
• InChIKey: HHMXIBHKACFBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(morpholin-4-yl)phenyl]-3-phenyl-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[2-(morpholin-4-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl}ethanol
• Synonyms: 2-[5-(2-morpholin-4-ylphenyl)-3-phenyl-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.38439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2976952
• LogD (pH = 7.4): 3.2977061
• Log P: 3.2977061
• Molar Refractivity: 134.4436 cm^3
• Polarizability: 39.489647 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -3.76
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5