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

• ChemBase ID: 634872
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(NCCn2nccc2)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCCn1cccn1
• InChI: InChI=1S/C20H20N6O2/c1-27-17-6-3-15(4-7-17)13-19-24-20(28-25-19)16-5-8-18(22-14-16)21-10-12-26-11-2-9-23-26/h2-9,11,14H,10,12-13H2,1H3,(H,21,22)
• InChIKey: DJHBDGFSSVBXLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.05828
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9327729
• LogD (pH = 7.4): 3.051924
• Log P: 3.0536876
• Molar Refractivity: 128.928 cm^3
• Polarizability: 39.839092 Å^3
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.93
• LOG S: -5.25
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 7