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

• ChemBase ID: 558009
• Molecular Formular: C17H16F5N3O
• Molecular Mass: 373.320456
• Monoisotopic Mass: 373.12135325
• SMILES: n1(c2c(cn1)C(NC(=O)CCC(F)(F)F)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(F)cc(c1)F)CCC(F)(F)F
• InChI: InChI=1S/C17H16F5N3O/c18-10-6-11(19)8-12(7-10)25-15-3-1-2-14(13(15)9-23-25)24-16(26)4-5-17(20,21)22/h6-9,14H,1-5H2,(H,24,26)
• InChIKey: ZZVCAAMTCZVJPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.602222
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.377155
• LogD (pH = 7.4): 3.3772106
• Log P: 3.377236
• Molar Refractivity: 84.9942 cm^3
• Polarizability: 31.377731 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -6.22
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4