N-[3-(1H-indazol-1-yl)propyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 736636
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C22H20N4O2/c27-21(18-11-12-19(25-22(18)28)16-7-2-1-3-8-16)23-13-6-14-26-20-10-5-4-9-17(20)15-24-26/h1-5,7-12,15H,6,13-14H2,(H,23,27)(H,25,28)
• InChIKey: NAHLQGWSDZKYKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6271384
• LogD (pH = 7.4): 1.6264122
• Log P: 1.6271615
• Molar Refractivity: 120.7071 cm^3
• Polarizability: 42.09489 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -4.12
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 6