1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 857090
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1CCC(n2ncc(c2)C)(C(=O)O)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1cnc2n1cccc2)C(=O)O
• InChI: InChI=1S/C18H19N5O3/c1-13-10-20-23(12-13)18(17(25)26)5-8-21(9-6-18)16(24)14-11-19-15-4-2-3-7-22(14)15/h2-4,7,10-12H,5-6,8-9H2,1H3,(H,25,26)
• InChIKey: KXMZOLYMXPHVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(imidazo[1,2-a]pyridin-3-ylcarbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2318156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2224638
• LogD (pH = 7.4): -2.72828
• Log P: -0.73564154
• Molar Refractivity: 106.2757 cm^3
• Polarizability: 35.19213 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: 0.87
• LOG S: -2.52
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 3