5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]pyridin-2-amine

• ChemBase ID: 862086
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: n1c(noc1c1cnc(NCCn2nccc2)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)c1ccc(nc1)NCCn1cccn1
• InChI: InChI=1S/C19H18N6O/c1-14-5-2-3-6-16(14)18-23-19(26-24-18)15-7-8-17(21-13-15)20-10-12-25-11-4-9-22-25/h2-9,11,13H,10,12H2,1H3,(H,20,21)
• InChIKey: YRKYMUABMMVGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.047327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6665027
• LogD (pH = 7.4): 3.7850475
• Log P: 3.7868009
• Molar Refractivity: 133.5708 cm^3
• Polarizability: 38.004944 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.24
• LOG S: -5.43
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 6