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

• ChemBase ID: 818928
• Molecular Formular: C20H20F3N3O
• Molecular Mass: 375.3875096
• Monoisotopic Mass: 375.15584694
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CC=CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)C1CCC=CC1
• InChI: InChI=1S/C20H20F3N3O/c21-20(22,23)15-8-6-13(7-9-15)18-16-12-26(11-10-17(16)24-25-18)19(27)14-4-2-1-3-5-14/h1-2,6-9,14H,3-5,10-12H2,(H,24,25)
• InChIKey: PIRKPTGQHYCWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.062658
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8393214
• LogD (pH = 7.4): 3.8394125
• Log P: 3.839414
• Molar Refractivity: 98.9135 cm^3
• Polarizability: 36.963654 Å^3
• Polar Surface Area: 48.99 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: 3.12
• LOG S: -5.87
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2