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

• ChemBase ID: 406691
• Molecular Formular: C26H26N4O
• Molecular Mass: 410.51084
• Monoisotopic Mass: 410.21066147
• SMILES: n12c(nnc1CCN(Cc1cc(OCc3ccccc3)ccc1)CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)COc1cccc(c1)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C26H26N4O/c1-3-8-21(9-4-1)20-31-24-13-7-10-22(18-24)19-29-15-14-25-27-28-26(30(25)17-16-29)23-11-5-2-6-12-23/h1-13,18H,14-17,19-20H2
• InChIKey: SQLUPBHEWMALJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[3-(benzyloxy)phenyl]methyl}-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-{[3-(benzyloxy)phenyl]methyl}-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-[3-(benzyloxy)benzyl]-3-phenyl-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): 2.0816545
• LogD (pH = 7.4): 3.8418553
• Log P: 4.5140963
• Molar Refractivity: 135.5158 cm^3
• Polarizability: 48.125034 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.38
• LOG S: -5.46
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6