4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine-2-carboxylic acid

• ChemBase ID: 827712
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: c1(C(=O)N2CC(C(=O)O)NCC2)c2n(nc1)CCCC2
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C13H18N4O3/c18-12(16-6-4-14-10(8-16)13(19)20)9-7-15-17-5-2-1-3-11(9)17/h7,10,14H,1-6,8H2,(H,19,20)
• InChIKey: HLCLEFCGHBDTBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine-2-carboxylic acid
• Synonyms: 4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8493341
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9194393
• LogD (pH = 7.4): -3.037537
• Log P: -2.918403
• Molar Refractivity: 82.9616 cm^3
• Polarizability: 27.074055 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.0
• LOG S: -3.76
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2