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

• ChemBase ID: 690242
• Molecular Formular: C13H14N4O3
• Molecular Mass: 274.27526
• Monoisotopic Mass: 274.10659033
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C13H14N4O3/c18-12(16-7-6-14-10(8-16)13(19)20)11-3-1-2-9-4-5-15-17(9)11/h1-5,10,14H,6-8H2,(H,19,20)
• InChIKey: ZTLMEDUEBZXHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.7688733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5910704
• LogD (pH = 7.4): -2.7091138
• Log P: -2.5901527
• Molar Refractivity: 81.3125 cm^3
• Polarizability: 27.35314 Å^3
• Polar Surface Area: 86.94 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: -0.97
• LOG S: -3.75
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 2