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

• ChemBase ID: 681548
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(NCCn2nccc2)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)NCCn1cccn1
• InChI: InChI=1S/C19H18N6O2/c1-26-16-6-3-14(4-7-16)18-23-19(27-24-18)15-5-8-17(21-13-15)20-10-12-25-11-2-9-22-25/h2-9,11,13H,10,12H2,1H3,(H,20,21)
• InChIKey: AZPZJORRDUJTOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.047556
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9706068
• LogD (pH = 7.4): 3.0891566
• Log P: 3.0909097
• Molar Refractivity: 134.9928 cm^3
• Polarizability: 38.756783 Å^3
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.08
• LOG S: -5.1
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 6