N-[3-(1H-indazol-1-yl)propyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 619713
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1ncc2c1cccc2)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C22H26N6O2/c29-21(24-9-4-11-28-19-7-2-1-6-18(19)15-26-28)13-20-22(30)25-10-12-27(20)16-17-5-3-8-23-14-17/h1-3,5-8,14-15,20H,4,9-13,16H2,(H,24,29)(H,25,30)
• InChIKey: GRHLRIVLJSGVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.869755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.51610714
• LogD (pH = 7.4): 0.056804743
• Log P: 0.07226631
• Molar Refractivity: 124.712 cm^3
• Polarizability: 44.960327 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.54
• LOG S: -2.24
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 8