methyl 5-oxo-5-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pentanoate

• ChemBase ID: 791312
• Molecular Formular: C19H20F3N3O3
• Molecular Mass: 395.3756096
• Monoisotopic Mass: 395.14567618
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCCC(=O)OC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O3/c1-28-17(27)4-2-3-16(26)25-10-9-15-14(11-25)18(24-23-15)12-5-7-13(8-6-12)19(20,21)22/h5-8H,2-4,9-11H2,1H3,(H,23,24)
• InChIKey: FWINDCYKCMQXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-oxo-5-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pentanoate
• IUPAC Traditional name: methyl 5-oxo-5-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pentanoate
• Synonyms: methyl 5-oxo-5-{3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}pentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.06266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5030665
• LogD (pH = 7.4): 2.5031574
• Log P: 2.5031588
• Molar Refractivity: 96.8581 cm^3
• Polarizability: 36.973534 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -5.71
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5