4-{[(2S)-2-benzyl-3-oxopiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 433562
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1[C@H](C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN([C@H]1Cc1ccccc1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C16H18N4O3/c21-15-13(8-11-4-2-1-3-5-11)20(7-6-17-15)10-12-9-18-19-14(12)16(22)23/h1-5,9,13H,6-8,10H2,(H,17,21)(H,18,19)(H,22,23)/t13-/m0/s1
• InChIKey: DBCPFOWHSMCRPL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2S)-2-benzyl-3-oxopiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[(2S)-2-benzyl-3-oxopiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[(2S)-2-benzyl-3-oxopiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7837145
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4564818
• LogD (pH = 7.4): -2.0954256
• Log P: -1.429558
• Molar Refractivity: 85.1197 cm^3
• Polarizability: 32.15454 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.1
• LOG S: -2.72
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5