2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyridine-3-carboxylic acid

• ChemBase ID: 613763
• Molecular Formular: C24H20N4O2
• Molecular Mass: 396.4412
• Monoisotopic Mass: 396.1586259
• SMILES: c12c(n[nH]c2CCN(c2c(C(=O)O)cccn2)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OC(=O)c1cccnc1N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H20N4O2/c29-24(30)19-7-4-13-25-23(19)28-14-12-21-20(15-28)22(27-26-21)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-11,13H,12,14-15H2,(H,26,27)(H,29,30)
• InChIKey: CSWIVXUPFMDEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6454515
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8897982
• LogD (pH = 7.4): 2.022179
• Log P: 2.9169066
• Molar Refractivity: 117.3973 cm^3
• Polarizability: 45.946327 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.71
• LOG S: -5.26
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4