1-{[2-(1H-imidazol-1-yl)phenyl]methyl}-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazole

• ChemBase ID: 406843
• Molecular Formular: C20H17N5O3
• Molecular Mass: 375.38068
• Monoisotopic Mass: 375.13313943
• SMILES: n1nc(cn1Cc1c(n2cncc2)cccc1)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nnn(c1)Cc1ccccc1n1ccnc1
• InChI: InChI=1S/C20H17N5O3/c1-26-18-8-15(9-19-20(18)28-13-27-19)16-11-25(23-22-16)10-14-4-2-3-5-17(14)24-7-6-21-12-24/h2-9,11-12H,10,13H2,1H3
• InChIKey: AVPTXEWFFCKALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(1H-imidazol-1-yl)phenyl]methyl}-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-{[2-(imidazol-1-yl)phenyl]methyl}-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1,2,3-triazole
• Synonyms: 1-[2-(1H-imidazol-1-yl)benzyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.531707
• LogD (pH = 7.4): 2.9741383
• Log P: 3.0065055
• Molar Refractivity: 122.8737 cm^3
• Polarizability: 40.632713 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.79
• LOG S: -4.32
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5