1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 789723
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C18H19N5O3/c1-13-3-8-22-12-14(20-15(22)11-13)16(24)21-9-4-18(5-10-21,17(25)26)23-7-2-6-19-23/h2-3,6-8,11-12H,4-5,9-10H2,1H3,(H,25,26)
• InChIKey: MBMUFCJXFRGZSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.042446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1886561
• LogD (pH = 7.4): -2.500554
• Log P: 0.013769242
• Molar Refractivity: 106.0262 cm^3
• Polarizability: 35.194405 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: 0.59
• LOG S: -2.28
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 3