1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 438644
• Molecular Formular: C15H15N5O3S
• Molecular Mass: 345.3763
• Monoisotopic Mass: 345.08956037
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cn2c(n1)scc2)n1cccn1
• InChI: InChI=1S/C15H15N5O3S/c21-12(11-10-19-8-9-24-14(19)17-11)18-6-2-15(3-7-18,13(22)23)20-5-1-4-16-20/h1,4-5,8-10H,2-3,6-7H2,(H,22,23)
• InChIKey: BDEHTTJTUNPIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8000188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2932678
• LogD (pH = 7.4): -2.846987
• Log P: 0.31167817
• Molar Refractivity: 108.561 cm^3
• Polarizability: 32.221138 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: 1.06
• LOG S: -2.62
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 3