3-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 340129
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H23N3O4S/c1-3-21-13(2)17(11-19-21)26(24,25)20-9-5-8-16(12-20)14-6-4-7-15(10-14)18(22)23/h4,6-7,10-11,16H,3,5,8-9,12H2,1-2H3,(H,22,23)
• InChIKey: WRLVKZZZCIYLON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-[1-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0412307
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5473598
• LogD (pH = 7.4): -1.1175328
• Log P: 2.0175838
• Molar Refractivity: 110.7758 cm^3
• Polarizability: 38.237717 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -4.5
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4