3-{[1-(4-methylpyridin-2-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

• ChemBase ID: 849147
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(c(nc(n1)COc1ccccc1)CC1NCCOC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1nc(nc1CC1COCCN1)COc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-15-7-8-22-19(11-15)25-20(12-16-13-26-10-9-21-16)23-18(24-25)14-27-17-5-3-2-4-6-17/h2-8,11,16,21H,9-10,12-14H2,1H3
• InChIKey: QLRYMNNOMXSWQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(4-methylpyridin-2-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine
• IUPAC Traditional name: 3-{[2-(4-methylpyridin-2-yl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methyl}morpholine
• Synonyms: 3-{[1-(4-methylpyridin-2-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5924871
• LogD (pH = 7.4): 2.3157866
• Log P: 2.8665967
• Molar Refractivity: 103.3972 cm^3
• Polarizability: 39.449085 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.31
• LOG S: -1.98
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 6