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

• ChemBase ID: 630531
• Molecular Formular: C20H17F2N3O2
• Molecular Mass: 369.3646864
• Monoisotopic Mass: 369.12888324
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(O)cccc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NC(=O)c1ccccc1O
• InChI: InChI=1S/C20H17F2N3O2/c21-12-8-13(22)10-14(9-12)25-18-6-3-5-17(16(18)11-23-25)24-20(27)15-4-1-2-7-19(15)26/h1-2,4,7-11,17,26H,3,5-6H2,(H,24,27)
• InChIKey: VRKOGVTYLKCABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.187462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.241614
• LogD (pH = 7.4): 4.1774564
• Log P: 4.242579
• Molar Refractivity: 97.6344 cm^3
• Polarizability: 36.36426 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: 4.03
• LOG S: -4.75
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3