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

• ChemBase ID: 579717
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: c1ccc(cc1)CCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O2/c1-2-4-17(5-3-1)7-9-21-23-24-22-10-11-25(12-13-26(21)22)15-18-6-8-19-20(14-18)28-16-27-19/h1-6,8,14H,7,9-13,15-16H2
• InChIKey: CRWOUKCXLHLVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5827489
• LogD (pH = 7.4): 2.3332212
• Log P: 2.947731
• Molar Refractivity: 108.8689 cm^3
• Polarizability: 41.285164 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.37
• LOG S: -3.52
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5