4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole

• ChemBase ID: 700850
• Molecular Formular: C18H15F3N4O3
• Molecular Mass: 392.3319096
• Monoisotopic Mass: 392.10962502
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cn[nH]2)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O3/c19-18(20,21)12-2-1-3-13(6-12)27-10-16-23-15(9-28-16)17(26)25-5-4-14-11(8-25)7-22-24-14/h1-3,6-7,9H,4-5,8,10H2,(H,22,24)
• InChIKey: VHVRWGZQELNOKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole
• IUPAC Traditional name: 4-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole
• Synonyms: 5-[(2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.975734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8765521
• LogD (pH = 7.4): 1.8766397
• Log P: 1.876642
• Molar Refractivity: 93.2412 cm^3
• Polarizability: 33.754463 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -5.02
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 4