2-({1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-2,3-dihydro-1H-isoindole

• ChemBase ID: 494732
• Molecular Formular: C18H17FN4
• Molecular Mass: 308.3527832
• Monoisotopic Mass: 308.14372478
• SMILES: c1(n(ncn1)Cc1ccc(F)cc1)CN1Cc2c(C1)cccc2
• Canonical SMILES: Fc1ccc(cc1)Cn1ncnc1CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H17FN4/c19-17-7-5-14(6-8-17)9-23-18(20-13-21-23)12-22-10-15-3-1-2-4-16(15)11-22/h1-8,13H,9-12H2
• InChIKey: HVYKEXFFRWWJGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-({2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl}methyl)-1,3-dihydroisoindole
• Synonyms: 2-{[1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]methyl}isoindoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7685027
• LogD (pH = 7.4): 3.0665278
• Log P: 3.0720248
• Molar Refractivity: 100.0014 cm^3
• Polarizability: 33.163322 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: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -2.88
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4