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

• ChemBase ID: 466245
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)OC)C)CC2)c1ccccc1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-16-14-20(27-3)17(2)13-19(16)15-25-10-9-21-23-24-22(26(21)12-11-25)18-7-5-4-6-8-18/h4-8,13-14H,9-12,15H2,1-3H3
• InChIKey: XJSNYMDLJRYZIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(4-methoxy-2,5-dimethylbenzyl)-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): 1.38751
• LogD (pH = 7.4): 3.1472294
• Log P: 3.816466
• Molar Refractivity: 120.9856 cm^3
• Polarizability: 42.036743 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.56
• LOG S: -4.3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3