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

• ChemBase ID: 474601
• Molecular Formular: C23H22N4O
• Molecular Mass: 370.44698
• Monoisotopic Mass: 370.17936134
• SMILES: n12c(nnc1CCN(Cc1cc(c3occc3)ccc1)CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C23H22N4O/c1-2-7-19(8-3-1)23-25-24-22-11-12-26(13-14-27(22)23)17-18-6-4-9-20(16-18)21-10-5-15-28-21/h1-10,15-16H,11-14,17H2
• InChIKey: BAPZYSVALOPVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[3-(furan-2-yl)phenyl]methyl}-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-{[3-(furan-2-yl)phenyl]methyl}-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-[3-(2-furyl)benzyl]-3-phenyl-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): 1.2363509
• LogD (pH = 7.4): 2.9945629
• Log P: 3.6547666
• Molar Refractivity: 121.9671 cm^3
• Polarizability: 43.846333 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: 3.96
• LOG S: -4.82
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4