4-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]piperazine-2-carboxylic acid

• ChemBase ID: 597790
• Molecular Formular: C15H15ClN4O3
• Molecular Mass: 334.7576
• Monoisotopic Mass: 334.08326804
• SMILES: c1(C(=O)N2CC(C(=O)O)NCC2)cc(n2nccc2)ccc1Cl
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1cc(ccc1Cl)n1cccn1
• InChI: InChI=1S/C15H15ClN4O3/c16-12-3-2-10(20-6-1-4-18-20)8-11(12)14(21)19-7-5-17-13(9-19)15(22)23/h1-4,6,8,13,17H,5,7,9H2,(H,22,23)
• InChIKey: OSJDHZMCTKEWLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[2-chloro-5-(pyrazol-1-yl)benzoyl]piperazine-2-carboxylic acid
• Synonyms: 4-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0033937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3505497
• LogD (pH = 7.4): -1.4686426
• Log P: -1.3495249
• Molar Refractivity: 84.6816 cm^3
• Polarizability: 32.70153 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.57
• LOG S: -4.2
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3