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

• ChemBase ID: 674114
• Molecular Formular: C15H15F2N3O2
• Molecular Mass: 307.2953064
• Monoisotopic Mass: 307.11323318
• SMILES: n1(c2c(cn1)C(NC(=O)CO)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: OCC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C15H15F2N3O2/c16-9-4-5-14(11(17)6-9)20-13-3-1-2-12(10(13)7-18-20)19-15(22)8-21/h4-7,12,21H,1-3,8H2,(H,19,22)
• InChIKey: IMQFILPCYKGWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.888292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2246455
• LogD (pH = 7.4): 1.2247083
• Log P: 1.2247218
• Molar Refractivity: 76.6852 cm^3
• Polarizability: 28.912394 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: 3
• H Donor: 2
• Log P: 2.68
• LOG S: -3.73
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3