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

• ChemBase ID: 576407
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: n12c(nnc1CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2)C1OCCC1
• Canonical SMILES: c1ccc2c(c1)c1ccc(cc1C2)CN1CCc2n(CC1)c(nn2)C1CCCO1
• InChI: InChI=1S/C24H26N4O/c1-2-5-20-18(4-1)15-19-14-17(7-8-21(19)20)16-27-10-9-23-25-26-24(28(23)12-11-27)22-6-3-13-29-22/h1-2,4-5,7-8,14,22H,3,6,9-13,15-16H2
• InChIKey: QIYBAEDEMJENMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(9H-fluoren-2-ylmethyl)-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-(9H-fluoren-2-ylmethyl)-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(9H-fluoren-2-ylmethyl)-3-(tetrahydro-2-furanyl)-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: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8652045
• LogD (pH = 7.4): 2.6186886
• Log P: 3.2549949
• Molar Refractivity: 116.3342 cm^3
• Polarizability: 45.0336 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.47
• LOG S: -4.7
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3