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

• ChemBase ID: 557889
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1)NC(=O)[C@H]1NC(=O)CCC1
• Canonical SMILES: O=C1CCC[C@H](N1)C(=O)Nc1nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-15(2)30-17-11-12-18-20(13-17)27(14-16-7-4-3-5-8-16)26-22(18)25-23(29)19-9-6-10-21(28)24-19/h3-5,7-8,11-13,15,19H,6,9-10,14H2,1-2H3,(H,24,28)(H,25,26,29)/t19-/m0/s1
• InChIKey: ZOHNPOCRLYRKEX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.807584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3705776
• LogD (pH = 7.4): 3.3704257
• Log P: 3.3705812
• Molar Refractivity: 126.7539 cm^3
• Polarizability: 44.92164 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -4.24
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6