3-(1-benzylazetidin-2-yl)-4-(2-methoxyphenyl)-4H-1,2,4-triazole

• ChemBase ID: 735378
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n1(c(C2N(CC2)Cc2ccccc2)nnc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1cnnc1C1CCN1Cc1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-24-18-10-6-5-9-16(18)23-14-20-21-19(23)17-11-12-22(17)13-15-7-3-2-4-8-15/h2-10,14,17H,11-13H2,1H3
• InChIKey: BRUHAOWMOYBLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzylazetidin-2-yl)-4-(2-methoxyphenyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(1-benzylazetidin-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazole
• Synonyms: 3-(1-benzylazetidin-2-yl)-4-(2-methoxyphenyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6728792
• LogD (pH = 7.4): 2.430684
• Log P: 2.4577148
• Molar Refractivity: 105.8098 cm^3
• Polarizability: 36.827034 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.87
• LOG S: -2.98
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5