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

• ChemBase ID: 562402
• Molecular Formular: C20H19ClN4O2
• Molecular Mass: 382.84346
• Monoisotopic Mass: 382.11965355
• SMILES: n12c(nnc1CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)c1ccccc1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C20H19ClN4O2/c21-16-11-18-17(26-13-27-18)10-15(16)12-24-7-6-19-22-23-20(25(19)9-8-24)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12-13H2
• InChIKey: URWOSNBPHVIZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-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): 0.95614046
• LogD (pH = 7.4): 2.672401
• Log P: 3.1745727
• Molar Refractivity: 115.0117 cm^3
• Polarizability: 40.30094 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.04
• LOG S: -3.1
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 3