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

• ChemBase ID: 848619
• Molecular Formular: C25H23N3O3
• Molecular Mass: 413.46842
• Monoisotopic Mass: 413.17394161
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C25H23N3O3/c1-15-10-11-17(12-16(15)2)28-21-8-5-7-20(19(21)14-26-28)27-25(30)24-13-22(29)18-6-3-4-9-23(18)31-24/h3-4,6,9-14,20H,5,7-8H2,1-2H3,(H,27,30)
• InChIKey: WYGOWEUBUFXTPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3037806
• LogD (pH = 7.4): 4.303859
• Log P: 4.3038616
• Molar Refractivity: 120.5823 cm^3
• Polarizability: 45.409897 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: 4.17
• LOG S: -6.97
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 3