4-[3-(pyridin-3-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 762929
• Molecular Formular: C18H14F3N5O
• Molecular Mass: 373.3318696
• Monoisotopic Mass: 373.11504475
• SMILES: c1(nc(nn1CC(F)(F)F)c1cnccc1)C1c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2C(C1)c1nc(nn1CC(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H14F3N5O/c19-18(20,21)10-26-17(24-16(25-26)11-4-3-7-22-9-11)13-8-15(27)23-14-6-2-1-5-12(13)14/h1-7,9,13H,8,10H2,(H,23,27)
• InChIKey: JBBSBUCBZQSZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(pyridin-3-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-[5-(pyridin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9541295
• LogD (pH = 7.4): 2.9608047
• Log P: 2.9608908
• Molar Refractivity: 115.0626 cm^3
• Polarizability: 34.087643 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -4.28
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4