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

• ChemBase ID: 537632
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: n12c(nnc1CCN(Cc1occc1)CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1nnc2n1CCN(CC2)Cc1ccco1
• InChI: InChI=1S/C18H20N4O/c1-2-5-15(6-3-1)13-18-20-19-17-8-9-21(10-11-22(17)18)14-16-7-4-12-23-16/h1-7,12H,8-11,13-14H2
• InChIKey: CTOSWMHICNIPSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-(furan-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 3-benzyl-7-(furan-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 3-benzyl-7-(2-furylmethyl)-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): -0.32460427
• LogD (pH = 7.4): 1.4035785
• Log P: 1.9401755
• Molar Refractivity: 90.8919 cm^3
• Polarizability: 33.918736 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.61
• LOG S: -2.51
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4