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

• ChemBase ID: 419856
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1)NC(=O)CN1C(=O)CCC1
• Canonical SMILES: O=C(Nc1nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1)CN1CCCC1=O
• InChI: InChI=1S/C23H26N4O3/c1-16(2)30-18-10-11-19-20(13-18)27(14-17-7-4-3-5-8-17)25-23(19)24-21(28)15-26-12-6-9-22(26)29/h3-5,7-8,10-11,13,16H,6,9,12,14-15H2,1-2H3,(H,24,25,28)
• InChIKey: JHFFJZBFMUZYFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.201465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9377298
• LogD (pH = 7.4): 2.9376671
• Log P: 2.9377322
• Molar Refractivity: 127.3043 cm^3
• Polarizability: 44.92164 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -5.14
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7