N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase ID: 861255
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)CC)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-2-30-18-20(16-28-30)15-27-24(31)14-23-25(32)26-12-13-29(23)17-19-8-10-22(11-9-19)21-6-4-3-5-7-21/h3-11,16,18,23H,2,12-15,17H2,1H3,(H,26,32)(H,27,31)
• InChIKey: GNXWLQJXQFKMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.911797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.95602393
• LogD (pH = 7.4): 2.0661547
• Log P: 2.1378868
• Molar Refractivity: 136.0842 cm^3
• Polarizability: 49.22872 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.35
• LOG S: -3.49
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7