2-{[4-(1,3-diphenyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}morpholine

• ChemBase ID: 489261
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(c2nnn(c2)CC2OCCNC2)c(nn(c1)c1ccccc1)c1ccccc1
• Canonical SMILES: C1COC(CN1)Cn1nnc(c1)c1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-3-7-17(8-4-1)22-20(15-28(25-22)18-9-5-2-6-10-18)21-16-27(26-24-21)14-19-13-23-11-12-29-19/h1-10,15-16,19,23H,11-14H2
• InChIKey: DRWAGVXBEBOZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1,3-diphenyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}morpholine
• IUPAC Traditional name: 2-{[4-(1,3-diphenylpyrazol-4-yl)-1,2,3-triazol-1-yl]methyl}morpholine
• Synonyms: 2-{[4-(1,3-diphenyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8709531
• LogD (pH = 7.4): 2.5554476
• Log P: 3.649063
• Molar Refractivity: 122.6776 cm^3
• Polarizability: 45.946354 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -2.56
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 5