N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-3-acetamidobutanamide

• ChemBase ID: 835167
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1)NC(=O)CC(NC(=O)C)C
• Canonical SMILES: CC(NC(=O)C)CC(=O)Nc1nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H28N4O3/c1-15(2)30-19-10-11-20-21(13-19)27(14-18-8-6-5-7-9-18)26-23(20)25-22(29)12-16(3)24-17(4)28/h5-11,13,15-16H,12,14H2,1-4H3,(H,24,28)(H,25,26,29)
• InChIKey: PNEDTJWPCAXIFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-3-acetamidobutanamide
• IUPAC Traditional name: N-(1-benzyl-6-isopropoxyindazol-3-yl)-3-acetamidobutanamide
• Synonyms: 3-(acetylamino)-N-(1-benzyl-6-isopropoxy-1H-indazol-3-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.398851
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1406386
• LogD (pH = 7.4): 3.1405997
• Log P: 3.140641
• Molar Refractivity: 128.6305 cm^3
• Polarizability: 45.651817 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.36
• LOG S: -5.05
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8