3-phenyl-5-(4,4,4-trifluorobutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 669714
• Molecular Formular: C16H18F3N3
• Molecular Mass: 309.3294296
• Monoisotopic Mass: 309.14528225
• SMILES: c12c(n[nH]c1CCN(C2)CCCC(F)(F)F)c1ccccc1
• Canonical SMILES: FC(CCCN1CCc2c(C1)c(n[nH]2)c1ccccc1)(F)F
• InChI: InChI=1S/C16H18F3N3/c17-16(18,19)8-4-9-22-10-7-14-13(11-22)15(21-20-14)12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,20,21)
• InChIKey: DONZYBYAQZUGGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5-(4,4,4-trifluorobutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-phenyl-5-(4,4,4-trifluorobutyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-phenyl-5-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.393129
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7873927
• LogD (pH = 7.4): 2.559792
• Log P: 3.497151
• Molar Refractivity: 81.0067 cm^3
• Polarizability: 30.798239 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.0
• LOG S: -4.31
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4