7-[(4-fluorophenyl)methyl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 331981
• Molecular Formular: C21H23FN4
• Molecular Mass: 350.4325232
• Monoisotopic Mass: 350.19067498
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C21H23FN4/c22-19-9-6-18(7-10-19)16-25-13-12-21-24-23-20(26(21)15-14-25)11-8-17-4-2-1-3-5-17/h1-7,9-10H,8,11-16H2
• InChIKey: DSANGUPYIPWBOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-fluorophenyl)methyl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[(4-fluorophenyl)methyl]-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(4-fluorobenzyl)-3-(2-phenylethyl)-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): 1.0114235
• LogD (pH = 7.4): 2.775694
• Log P: 3.4671996
• Molar Refractivity: 103.3184 cm^3
• Polarizability: 38.47153 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.95
• LOG S: -4.52
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5