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

• ChemBase ID: 840596
• Molecular Formular: C27H26N4
• Molecular Mass: 406.52214
• Monoisotopic Mass: 406.21574685
• SMILES: n12c(nnc1CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C27H26N4/c1-2-6-20(7-3-1)17-27-29-28-26-12-13-30(14-15-31(26)27)19-21-10-11-25-23(16-21)18-22-8-4-5-9-24(22)25/h1-11,16H,12-15,17-19H2
• InChIKey: OMLXQNNMEJWZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.70931
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1903565
• LogD (pH = 7.4): 3.954012
• Log P: 4.6457024
• Molar Refractivity: 127.3164 cm^3
• Polarizability: 49.135365 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.36
• LOG S: -5.9
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4