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

• ChemBase ID: 484676
• Molecular Formular: C19H18FN7O
• Molecular Mass: 379.3909232
• Monoisotopic Mass: 379.15568645
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NC(c2n(cnn2)C)C)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NC(c1nncn1C)C
• InChI: InChI=1S/C19H18FN7O/c1-12(18-25-22-11-27(18)2)23-16-8-5-14(10-21-16)19-24-17(26-28-19)9-13-3-6-15(20)7-4-13/h3-8,10-12H,9H2,1-2H3,(H,21,23)
• InChIKey: IMJVFJOQJYKSER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.895828
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.543065
• LogD (pH = 7.4): 2.6426897
• Log P: 2.6441278
• Molar Refractivity: 116.19 cm^3
• Polarizability: 37.984543 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.11
• LOG S: -5.81
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6