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

• ChemBase ID: 343120
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: n12c(nnc1CCN(CC(c1ccccc1)C)CC2)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C21H24N4/c1-17(18-8-4-2-5-9-18)16-24-13-12-20-22-23-21(25(20)15-14-24)19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3
• InChIKey: BPRWQXIAGUKSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-7-(2-phenylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 3-phenyl-7-(2-phenylpropyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 3-phenyl-7-(2-phenylpropyl)-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): 0.2890866
• LogD (pH = 7.4): 1.7425516
• Log P: 3.6009285
• Molar Refractivity: 113.6666 cm^3
• Polarizability: 39.627945 Å^3
• Polar Surface Area: 33.95 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: 3.28
• LOG S: -4.14
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4