5-(5-methoxyfuran-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 341397
• Molecular Formular: C19H16F3N3O3
• Molecular Mass: 391.3438496
• Monoisotopic Mass: 391.11437605
• SMILES: c12c(n[nH]c2CCN(C(=O)c2oc(cc2)OC)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H16F3N3O3/c1-27-16-7-6-15(28-16)18(26)25-9-8-14-13(10-25)17(24-23-14)11-2-4-12(5-3-11)19(20,21)22/h2-7H,8-10H2,1H3,(H,23,24)
• InChIKey: UCTIGPNDGKBCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-methoxyfuran-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(5-methoxyfuran-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(5-methoxy-2-furoyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.062532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.933782
• LogD (pH = 7.4): 2.933873
• Log P: 2.9338741
• Molar Refractivity: 95.3726 cm^3
• Polarizability: 35.800987 Å^3
• Polar Surface Area: 71.36 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: 3.4
• LOG S: -5.99
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 2