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

• ChemBase ID: 421017
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)C(O)(C)C
• Canonical SMILES: O=C(C(O)(C)C)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H29N3O2/c1-20(2,3)14-9-11-15(12-10-14)24-18-8-6-7-17(16(18)13-22-24)23-19(25)21(4,5)26/h9-13,17,26H,6-8H2,1-5H3,(H,23,25)
• InChIKey: MOMVQHCFJDZPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.902159
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4858234
• LogD (pH = 7.4): 3.485902
• Log P: 3.4859042
• Molar Refractivity: 104.1255 cm^3
• Polarizability: 40.44025 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.84
• LOG S: -5.25
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4