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

• ChemBase ID: 680412
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1(c2c(cn1)C(NC(=O)CO)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: OCC(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C17H21N3O2/c1-11-6-12(2)8-13(7-11)20-16-5-3-4-15(14(16)9-18-20)19-17(22)10-21/h6-9,15,21H,3-5,10H2,1-2H3,(H,19,22)
• InChIKey: IISZTMINXODXMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.29842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9660798
• LogD (pH = 7.4): 1.9661591
• Log P: 1.9661607
• Molar Refractivity: 86.3348 cm^3
• Polarizability: 32.996113 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: 3.11
• LOG S: -4.04
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3