7-{[3-(benzyloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 436538
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: n12c(nnc1)CCN(Cc1cc(OCc3ccccc3)ccc1)CC2
• Canonical SMILES: c1ccc(cc1)COc1cccc(c1)CN1CCn2c(CC1)nnc2
• InChI: InChI=1S/C20H22N4O/c1-2-5-17(6-3-1)15-25-19-8-4-7-18(13-19)14-23-10-9-20-22-21-16-24(20)12-11-23/h1-8,13,16H,9-12,14-15H2
• InChIKey: FFOFLKBDDZFSNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[3-(benzyloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-{[3-(benzyloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-[3-(benzyloxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.048441414
• LogD (pH = 7.4): 1.7227459
• Log P: 2.4893262
• Molar Refractivity: 100.4142 cm^3
• Polarizability: 37.81382 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: 5
• H Donor: 0
• Log P: 2.28
• LOG S: -3.51
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5