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

• ChemBase ID: 426828
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: n1n(c2c(c1)cccc2)CCCNC(=O)CC1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCCc1ccccc1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C25H31N5O2/c31-24(26-13-7-16-30-22-12-5-4-11-21(22)19-28-30)18-23-25(32)27-14-17-29(23)15-6-10-20-8-2-1-3-9-20/h1-5,8-9,11-12,19,23H,6-7,10,13-18H2,(H,26,31)(H,27,32)
• InChIKey: BCEOMODTBLCREV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.273785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43542024
• LogD (pH = 7.4): 1.8528087
• Log P: 2.0231686
• Molar Refractivity: 136.2249 cm^3
• Polarizability: 49.481083 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.78
• LOG S: -3.9
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 10