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

• ChemBase ID: 325685
• Molecular Formular: C17H19F2N3O
• Molecular Mass: 319.3490664
• Monoisotopic Mass: 319.14961868
• SMILES: n1(c2c(cn1)C(NC(=O)C(C)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(C(C)C)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H19F2N3O/c1-10(2)17(23)21-15-4-3-5-16-14(15)9-20-22(16)13-7-11(18)6-12(19)8-13/h6-10,15H,3-5H2,1-2H3,(H,21,23)
• InChIKey: CUWPHZNKIWNYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 3.49
• LOG S: -4.51
• Polar Surface Area: 46.92 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.962868
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2854114
• LogD (pH = 7.4): 3.2854908
• Log P: 3.285492
• Molar Refractivity: 84.1844 cm^3
• Polarizability: 31.893974 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3