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

• ChemBase ID: 526078
• Molecular Formular: C17H17F2N3O
• Molecular Mass: 317.3331864
• Monoisotopic Mass: 317.13396862
• SMILES: n1(c2c(cn1)C(NC(=O)CC=C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: C=CCC(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H17F2N3O/c1-2-4-17(23)21-15-5-3-6-16-14(15)10-20-22(16)13-8-11(18)7-12(19)9-13/h2,7-10,15H,1,3-6H2,(H,21,23)
• InChIKey: FYFRTVHXIXPKHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.907585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8830059
• LogD (pH = 7.4): 2.8830853
• Log P: 2.8830864
• Molar Refractivity: 84.255 cm^3
• Polarizability: 31.646378 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: 3.07
• LOG S: -5.09
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4