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

• ChemBase ID: 507484
• Molecular Formular: C19H17FN6O
• Molecular Mass: 364.3762832
• Monoisotopic Mass: 364.14478741
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCCn2nccc2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCCn1cccn1
• InChI: InChI=1S/C19H17FN6O/c20-16-5-2-14(3-6-16)12-18-24-19(27-25-18)15-4-7-17(22-13-15)21-9-11-26-10-1-8-23-26/h1-8,10,13H,9,11-12H2,(H,21,22)
• InChIKey: VNWSVVKBGUSPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.05828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2758276
• LogD (pH = 7.4): 3.3949788
• Log P: 3.3967423
• Molar Refractivity: 122.6812 cm^3
• Polarizability: 36.99773 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.15
• LOG S: -5.75
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 7