N-[3-(1H-indazol-1-yl)propyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase ID: 630335
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C20H18N4O2/c25-19-12-17(23-16-8-3-2-7-15(16)19)20(26)21-10-5-11-24-18-9-4-1-6-14(18)13-22-24/h1-4,6-9,12-13H,5,10-11H2,(H,21,26)(H,23,25)
• InChIKey: HLLPDMGUZZFTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-4-oxo-1H-quinoline-2-carboxamide
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.355022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.302114
• LogD (pH = 7.4): 2.2594175
• Log P: 2.3027084
• Molar Refractivity: 113.2284 cm^3
• Polarizability: 38.552284 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 3.46
• LOG S: -4.68