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

• ChemBase ID: 502217
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)C)C)CC2)C1OCCC1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C19H26N4O/c1-14-5-6-16(15(2)12-14)13-22-8-7-18-20-21-19(23(18)10-9-22)17-4-3-11-24-17/h5-6,12,17H,3-4,7-11,13H2,1-2H3
• InChIKey: PWBWOEXLPBGLNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,4-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[(2,4-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(2,4-dimethylbenzyl)-3-(tetrahydro-2-furanyl)-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): 0.07689125
• LogD (pH = 7.4): 1.8377153
• Log P: 2.5160642
• Molar Refractivity: 97.6012 cm^3
• Polarizability: 36.55557 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.48
• LOG S: -3.09
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3