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

• ChemBase ID: 612588
• Molecular Formular: C19H15F3N6O
• Molecular Mass: 400.3572096
• Monoisotopic Mass: 400.12594379
• SMILES: n1c(noc1c1cnc(NCc2cn(nc2)C)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cn1ncc(c1)CNc1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N6O/c1-28-11-12(9-25-28)8-23-16-6-5-14(10-24-16)18-26-17(27-29-18)13-3-2-4-15(7-13)19(20,21)22/h2-7,9-11H,8H2,1H3,(H,23,24)
• InChIKey: XYQWMWSXFIEICC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.251606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.983643
• LogD (pH = 7.4): 4.0948024
• Log P: 4.0964313
• Molar Refractivity: 135.0269 cm^3
• Polarizability: 37.293415 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: 5
• H Donor: 1
• Log P: 4.39
• LOG S: -5.87
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 6