N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 559432
• Molecular Formular: C22H19FN4O3
• Molecular Mass: 406.4096632
• Monoisotopic Mass: 406.14411871
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2OC(C)C)NC(=O)c1c[nH]c(=O)cc1
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1ccc(=O)[nH]c1)nn2c1ccc(cc1)F)C
• InChI: InChI=1S/C22H19FN4O3/c1-13(2)30-18-5-3-4-17-20(18)21(25-22(29)14-6-11-19(28)24-12-14)26-27(17)16-9-7-15(23)8-10-16/h3-13H,1-2H3,(H,24,28)(H,25,26,29)
• InChIKey: QDMLGTYNTMTNDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)-4-isopropoxyindazol-3-yl]-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[1-(4-fluorophenyl)-4-isopropoxy-1H-indazol-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.838951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3437824
• LogD (pH = 7.4): 3.3436408
• Log P: 3.3437853
• Molar Refractivity: 113.1717 cm^3
• Polarizability: 43.009632 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.15
• LOG S: -4.85
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 5