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

• ChemBase ID: 470527
• Molecular Formular: C19H20N4
• Molecular Mass: 304.3889
• Monoisotopic Mass: 304.16879666
• SMILES: n12c(nnc1CCN(CC2)Cc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C19H20N4/c1-3-7-16(8-4-1)15-22-12-11-18-20-21-19(23(18)14-13-22)17-9-5-2-6-10-17/h1-10H,11-15H2
• InChIKey: XVRDCLDBSCZVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-benzyl-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-benzyl-3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 104.44 cm^3
• Polarizability: 36.013126 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.37515253
• LogD (pH = 7.4): 2.1482315
• Log P: 2.9472945

供应商提供(Chembridge)

• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -3.29