1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 499384
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C17H17N5O3/c23-15(13-12-21-8-2-1-4-14(21)19-13)20-10-5-17(6-11-20,16(24)25)22-9-3-7-18-22/h1-4,7-9,12H,5-6,10-11H2,(H,24,25)
• InChIKey: NXQXIJZSEFJFET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.025338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7147578
• LogD (pH = 7.4): -3.0174582
• Log P: -0.5012609
• Molar Refractivity: 100.985 cm^3
• Polarizability: 33.438263 Å^3
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.13
• LOG S: -3.1
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 3