N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methoxyacetamide

• ChemBase ID: 860325
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)COC
• Canonical SMILES: COCC(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-20(2,3)14-8-10-15(11-9-14)23-18-7-5-6-17(16(18)12-21-23)22-19(24)13-25-4/h8-12,17H,5-7,13H2,1-4H3,(H,22,24)
• InChIKey: BBIOYLJMWJPEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.223241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.12742
• LogD (pH = 7.4): 3.127499
• Log P: 3.1275008
• Molar Refractivity: 99.6695 cm^3
• Polarizability: 38.670403 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.46
• LOG S: -4.86
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4