4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperazine-2-carboxylic acid

• ChemBase ID: 688096
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: c1(C(=O)N2CC(C(=O)O)NCC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCNC(C1)C(=O)O
• InChI: InChI=1S/C16H18N4O4/c1-24-11-4-2-3-10(7-11)14-12(8-18-19-14)15(21)20-6-5-17-13(9-20)16(22)23/h2-4,7-8,13,17H,5-6,9H2,1H3,(H,18,19)(H,22,23)
• InChIKey: NXUBWQNTRPZEOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperazine-2-carboxylic acid
• Synonyms: 4-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9051484
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8591954
• LogD (pH = 7.4): -1.9776345
• Log P: -1.858089
• Molar Refractivity: 86.4299 cm^3
• Polarizability: 33.98441 Å^3
• Polar Surface Area: 107.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.54
• LOG S: -4.53
• Polar Surface Area: 107.55 Å^2
• Rotatable Bonds: 4