N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,3,3-trifluoropropanamide

• ChemBase ID: 734900
• Molecular Formular: C18H20F3N3O
• Molecular Mass: 351.3661096
• Monoisotopic Mass: 351.15584694
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CC(F)(F)F
• Canonical SMILES: O=C(CC(F)(F)F)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C18H20F3N3O/c1-11-6-7-13(8-12(11)2)24-16-5-3-4-15(14(16)10-22-24)23-17(25)9-18(19,20)21/h6-8,10,15H,3-5,9H2,1-2H3,(H,23,25)
• InChIKey: KDDNVDDNNDKGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1570635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.848282
• LogD (pH = 7.4): 3.8476832
• Log P: 3.8483717
• Molar Refractivity: 90.192 cm^3
• Polarizability: 33.42215 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.98
• LOG S: -6.08
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3