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

• ChemBase ID: 657158
• Molecular Formular: C17H18F3N3
• Molecular Mass: 321.3401296
• Monoisotopic Mass: 321.14528225
• SMILES: c12c(n[nH]c1CCN(C2)C1CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1n[nH]c2c1CN(CC2)C1CCC1)(F)F
• InChI: InChI=1S/C17H18F3N3/c18-17(19,20)12-6-4-11(5-7-12)16-14-10-23(13-2-1-3-13)9-8-15(14)21-22-16/h4-7,13H,1-3,8-10H2,(H,21,22)
• InChIKey: MELHWELILVLLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388819
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0811893
• LogD (pH = 7.4): 2.8544993
• Log P: 3.7710721
• Molar Refractivity: 84.1357 cm^3
• Polarizability: 31.898336 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.01
• LOG S: -4.85
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2