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

• ChemBase ID: 375953
• Molecular Formular: C20H20N6O3
• Molecular Mass: 392.4112
• Monoisotopic Mass: 392.15968853
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NCCn2nccc2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)NCCn1cccn1
• InChI: InChI=1S/C20H20N6O3/c1-27-16-6-3-5-15(18(16)28-2)19-24-20(29-25-19)14-7-8-17(22-13-14)21-10-12-26-11-4-9-23-26/h3-9,11,13H,10,12H2,1-2H3,(H,21,22)
• InChIKey: MZYIVLBQOOPLGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.045242
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7745733
• LogD (pH = 7.4): 2.8930733
• Log P: 2.8948257
• Molar Refractivity: 141.456 cm^3
• Polarizability: 41.29329 Å^3
• Polar Surface Area: 100.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.23
• LOG S: -5.1
• Polar Surface Area: 100.12 Å^2
• Rotatable Bonds: 6