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

• ChemBase ID: 570844
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: n1c(n(nc1COc1ccccc1)CCO)CCN1CCOCC1
• Canonical SMILES: OCCn1nc(nc1CCN1CCOCC1)COc1ccccc1
• InChI: InChI=1S/C17H24N4O3/c22-11-8-21-17(6-7-20-9-12-23-13-10-20)18-16(19-21)14-24-15-4-2-1-3-5-15/h1-5,22H,6-14H2
• InChIKey: RUNVGVBMPXAYPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384115
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.10068122
• LogD (pH = 7.4): 0.94351
• Log P: 0.97790617
• Molar Refractivity: 102.6579 cm^3
• Polarizability: 35.06539 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.39
• LOG S: -0.95
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 8