N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase ID: 346033
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: n1n(c(cc1CNC(=O)CC1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C25H29N5O2/c1-18-14-22(28-29(18)2)16-27-24(31)15-23-25(32)26-12-13-30(23)17-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,14,23H,12-13,15-17H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: JVYXFTNVWOYSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.745467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8971589
• LogD (pH = 7.4): 1.9931036
• Log P: 2.0621119
• Molar Refractivity: 135.9631 cm^3
• Polarizability: 49.14943 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: 3.09
• LOG S: -3.71
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7