1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 743507
• Molecular Formular: C14H19N5O4S
• Molecular Mass: 353.39676
• Monoisotopic Mass: 353.11577511
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C14H19N5O4S/c1-2-17-11-12(10-16-17)24(22,23)18-8-4-14(5-9-18,13(20)21)19-7-3-6-15-19/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H,20,21)
• InChIKey: ADFBLAIXXIUFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1-ethylpyrazol-4-ylsulfonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9438062
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8178391
• LogD (pH = 7.4): -3.732285
• Log P: -0.5507323
• Molar Refractivity: 108.2101 cm^3
• Polarizability: 33.427563 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.71
• LOG S: -1.99
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 4