N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxo-4H-chromene-2-carboxamide

• ChemBase ID: 863512
• Molecular Formular: C23H17F2N3O3
• Molecular Mass: 421.3961864
• Monoisotopic Mass: 421.12379786
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(=O)c3c(o1)cccc3)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C23H17F2N3O3/c24-13-8-14(25)10-15(9-13)28-19-6-3-5-18(17(19)12-26-28)27-23(30)22-11-20(29)16-4-1-2-7-21(16)31-22/h1-2,4,7-12,18H,3,5-6H2,(H,27,30)
• InChIKey: RZDFBKPZCKGVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxo-4H-chromene-2-carboxamide
• IUPAC Traditional name: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-oxochromene-2-carboxamide
• Synonyms: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxo-4H-chromene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.646617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5623417
• LogD (pH = 7.4): 3.5623999
• Log P: 3.5624225
• Molar Refractivity: 110.9327 cm^3
• Polarizability: 41.268135 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.78
• LOG S: -6.76
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 3