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

• ChemBase ID: 548803
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1nnc2n1CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C21H24N4/c1-3-7-18(8-4-1)11-12-20-22-23-21-13-14-24(15-16-25(20)21)17-19-9-5-2-6-10-19/h1-10H,11-17H2
• InChIKey: NMCCAHWKFQCXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-benzyl-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-benzyl-3-(2-phenylethyl)-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): 0.7323905
• LogD (pH = 7.4): 2.5073774
• Log P: 3.3244975
• Molar Refractivity: 103.102 cm^3
• Polarizability: 38.8507 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.81
• LOG S: -4.14
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5