2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenol

• ChemBase ID: 691267
• Molecular Formular: C25H21N3O2
• Molecular Mass: 395.45314
• Monoisotopic Mass: 395.16337693
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(O)cccc2)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Oc1ccccc1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H21N3O2/c29-23-9-5-4-8-20(23)25(30)28-15-14-22-21(16-28)24(27-26-22)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-13,29H,14-16H2,(H,26,27)
• InChIKey: NEXRTVPTYOAXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenol
• IUPAC Traditional name: 2-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenol
• Synonyms: 2-[(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.172059
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.0568104
• LogD (pH = 7.4): 4.990523
• Log P: 5.0578194
• Molar Refractivity: 118.4086 cm^3
• Polarizability: 46.931854 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.99
• LOG S: -4.91
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3