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

• ChemBase ID: 762182
• Molecular Formular: C20H17F2N3O2
• Molecular Mass: 369.3646864
• Monoisotopic Mass: 369.12888324
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(cc(c2)F)F)C1)COc1ccccc1
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C20H17F2N3O2/c21-14-8-13(9-15(22)10-14)20(26)25-7-6-18-17(11-25)19(24-23-18)12-27-16-4-2-1-3-5-16/h1-5,8-10H,6-7,11-12H2,(H,23,24)
• InChIKey: WDYSKXPVKPQHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9647446
• LogD (pH = 7.4): 2.9647546
• Log P: 2.964761
• Molar Refractivity: 97.5137 cm^3
• Polarizability: 35.85532 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.48
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4