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

• ChemBase ID: 464518
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: n12c(nnc1CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)c1ccccc1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-17(13-18-7-8-20-21(14-18)29-16-28-20)15-26-10-9-22-24-25-23(27(22)12-11-26)19-5-3-2-4-6-19/h2-8,14,17H,9-13,15-16H2,1H3
• InChIKey: WPCIZIIQGALCKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenyl-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): 0.46951807
• LogD (pH = 7.4): 2.064999
• Log P: 3.6687307
• Molar Refractivity: 124.0345 cm^3
• Polarizability: 43.8853 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: 3.38
• LOG S: -3.54
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5