5-(oxane-4-carbonyl)-3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 406308
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CCOCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C24H25N3O2/c28-24(20-11-14-29-15-12-20)27-13-10-22-21(16-27)23(26-25-22)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-9,20H,10-16H2,(H,25,26)
• InChIKey: FJTHYZFXXRVNIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxane-4-carbonyl)-3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(oxane-4-carbonyl)-3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(4-biphenylyl)-5-(tetrahydro-2H-pyran-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2781231
• LogD (pH = 7.4): 3.2782147
• Log P: 3.278216
• Molar Refractivity: 114.5079 cm^3
• Polarizability: 46.105038 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -5.22
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3