3-(1,2-oxazolidin-2-yl)-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one

• ChemBase ID: 679995
• Molecular Formular: C19H21F3N4O2
• Molecular Mass: 394.3908496
• Monoisotopic Mass: 394.16166059
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCN1OCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)CCN1CCCO1
• InChI: InChI=1S/C19H21F3N4O2/c20-19(21,22)14-4-2-13(3-5-14)18-15-12-25(9-6-16(15)23-24-18)17(27)7-10-26-8-1-11-28-26/h2-5H,1,6-12H2,(H,23,24)
• InChIKey: YWRBEVYQYWTBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazolidin-2-yl)-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• IUPAC Traditional name: 3-(1,2-oxazolidin-2-yl)-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• Synonyms: 5-[3-(2-isoxazolidinyl)propanoyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.06266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7176062
• LogD (pH = 7.4): 1.7178411
• Log P: 1.7178442
• Molar Refractivity: 98.5717 cm^3
• Polarizability: 37.65278 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.93
• LOG S: -3.9
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4