2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase ID: 447116
• Molecular Formular: C22H18N4O2
• Molecular Mass: 370.40392
• Monoisotopic Mass: 370.14297584
• SMILES: c12c(n[nH]c2CCN(C(=O)c2[nH]c3c(c(=O)c2)cccc3)C1)c1ccccc1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C22H18N4O2/c27-20-12-19(23-17-9-5-4-8-15(17)20)22(28)26-11-10-18-16(13-26)21(25-24-18)14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,23,27)(H,24,25)
• InChIKey: GDNXXZZJCJQROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-quinolin-4-one
• Synonyms: 2-[(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]quinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.273051
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0100946
• LogD (pH = 7.4): 2.9591763
• Log P: 3.010887
• Molar Refractivity: 110.3013 cm^3
• Polarizability: 41.26636 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.38
• LOG S: -3.08
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 2