5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[3-(1H-imidazol-1-yl)propyl]pyridin-2-amine

• ChemBase ID: 693039
• Molecular Formular: C20H19FN6O
• Molecular Mass: 378.4028632
• Monoisotopic Mass: 378.16043748
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCCCn2cncc2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCCCn1cncc1
• InChI: InChI=1S/C20H19FN6O/c21-17-5-2-15(3-6-17)12-19-25-20(28-26-19)16-4-7-18(24-13-16)23-8-1-10-27-11-9-22-14-27/h2-7,9,11,13-14H,1,8,10,12H2,(H,23,24)
• InChIKey: AHABPESEGIMFSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[3-(1H-imidazol-1-yl)propyl]pyridin-2-amine
• IUPAC Traditional name: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[3-(imidazol-1-yl)propyl]pyridin-2-amine
• Synonyms: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-[3-(1H-imidazol-1-yl)propyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4016886
• LogD (pH = 7.4): 3.0989861
• Log P: 3.1768684
• Molar Refractivity: 116.4947 cm^3
• Polarizability: 38.838802 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.1
• LOG S: -5.92
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 8