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

• ChemBase ID: 578823
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: c1(c(nn(c1)C)C)CNC(=O)CC1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCc1cn(nc1C)C
• InChI: InChI=1S/C25H29N5O2/c1-18-22(17-29(2)28-18)15-27-24(31)14-23-25(32)26-12-13-30(23)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,17,23H,12-16H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: OZSUNBMLSGEJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.73296696
• LogD (pH = 7.4): 1.8411906
• Log P: 1.9124489
• Molar Refractivity: 135.9271 cm^3
• Polarizability: 49.147167 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.04
• LOG S: -3.61
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7