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

• ChemBase ID: 585330
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C20H18N4O2/c25-19-12-16(15-7-2-3-8-17(15)23-19)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: OACUNVZQHDWSDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.372548
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8133676
• LogD (pH = 7.4): 1.813381
• Log P: 1.8133816
• Molar Refractivity: 112.1828 cm^3
• Polarizability: 38.627808 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.22
• LOG S: -3.62
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 5