3-benzyl-7-[4-(4-fluorophenyl)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 341551
• Molecular Formular: C26H23FN4O
• Molecular Mass: 426.4854232
• Monoisotopic Mass: 426.1855896
• SMILES: n12c(nnc1CCN(C(=O)c1ccc(c3ccc(cc3)F)cc1)CC2)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cc1)C(=O)N1CCn2c(CC1)nnc2Cc1ccccc1
• InChI: InChI=1S/C26H23FN4O/c27-23-12-10-21(11-13-23)20-6-8-22(9-7-20)26(32)30-15-14-24-28-29-25(31(24)17-16-30)18-19-4-2-1-3-5-19/h1-13H,14-18H2
• InChIKey: DOCJENIJRWRCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-[4-(4-fluorophenyl)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 3-benzyl-7-[4-(4-fluorophenyl)benzoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 3-benzyl-7-[(4'-fluoro-4-biphenylyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.026136
• LogD (pH = 7.4): 4.026448
• Log P: 4.026452
• Molar Refractivity: 124.1827 cm^3
• Polarizability: 47.274857 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.23
• LOG S: -6.77
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4