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

• ChemBase ID: 727162
• Molecular Formular: C22H24N6O
• Molecular Mass: 388.46556
• Monoisotopic Mass: 388.20115942
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NC(c2cn(nc2)C)C)cc1
• Canonical SMILES: Cn1ncc(c1)C(Nc1ccc(cn1)c1onc(n1)CCCc1ccccc1)C
• InChI: InChI=1S/C22H24N6O/c1-16(19-14-24-28(2)15-19)25-20-12-11-18(13-23-20)22-26-21(27-29-22)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-16H,6,9-10H2,1-2H3,(H,23,25)
• InChIKey: YFZRARFTCATOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.626768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3246946
• LogD (pH = 7.4): 4.430321
• Log P: 4.431858
• Molar Refractivity: 136.6092 cm^3
• Polarizability: 42.76276 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.12
• LOG S: -5.55
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 8