N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 761827
• Molecular Formular: C26H31N5O2
• Molecular Mass: 445.55664
• Monoisotopic Mass: 445.24777526
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(n(nc1)C)C)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCc1cnn(c1C)C
• InChI: InChI=1S/C26H31N5O2/c1-19-22(17-29-30(19)2)16-28-25(32)15-24-26(33)27-13-14-31(24)18-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17,23-24H,13-16,18H2,1-2H3,(H,27,33)(H,28,32)
• InChIKey: FIBBIGSYWHWSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.073657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18004254
• LogD (pH = 7.4): 1.7954309
• Log P: 2.1208527
• Molar Refractivity: 140.6707 cm^3
• Polarizability: 49.554596 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: 2.96
• LOG S: -3.38
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8