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

• ChemBase ID: 732515
• Molecular Formular: C17H19F2N3O2
• Molecular Mass: 335.3484664
• Monoisotopic Mass: 335.1445333
• SMILES: n1(c2c(cn1)C(NC(=O)C(O)(C)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)C(O)(C)C
• InChI: InChI=1S/C17H19F2N3O2/c1-17(2,24)16(23)21-13-4-3-5-14-11(13)9-20-22(14)15-7-6-10(18)8-12(15)19/h6-9,13,24H,3-5H2,1-2H3,(H,21,23)
• InChIKey: JNTUKWVKIVGQRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.888575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2261755
• LogD (pH = 7.4): 2.2262385
• Log P: 2.2262518
• Molar Refractivity: 85.8924 cm^3
• Polarizability: 32.56182 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -4.39
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3