7-[(3,4-difluorophenyl)methyl]-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 859535
• Molecular Formular: C17H20F2N4O
• Molecular Mass: 334.3637064
• Monoisotopic Mass: 334.16051772
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)F)F)CC2)C1OCCC1
• Canonical SMILES: Fc1cc(ccc1F)CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C17H20F2N4O/c18-13-4-3-12(10-14(13)19)11-22-6-5-16-20-21-17(23(16)8-7-22)15-2-1-9-24-15/h3-4,10,15H,1-2,5-9,11H2
• InChIKey: GZNOPHISVJCSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3,4-difluorophenyl)methyl]-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[(3,4-difluorophenyl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(3,4-difluorobenzyl)-3-(tetrahydro-2-furanyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5034091
• LogD (pH = 7.4): 1.2277529
• Log P: 1.7746252
• Molar Refractivity: 87.9516 cm^3
• Polarizability: 32.43488 Å^3
• Polar Surface Area: 43.18 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 0.75
• LOG S: -2.98
• Polar Surface Area: 43.18 Å^2