3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 860715
• Molecular Formular: C17H20ClN3O4S
• Molecular Mass: 397.8764
• Monoisotopic Mass: 397.08630482
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O)Cl)C
• InChI: InChI=1S/C17H20ClN3O4S/c1-11-15(16(18)20(2)19-11)26(24,25)21-8-4-7-14(10-21)12-5-3-6-13(9-12)17(22)23/h3,5-6,9,14H,4,7-8,10H2,1-2H3,(H,22,23)
• InChIKey: RYUYMSDVCGCEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-[1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0414686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4414076
• LogD (pH = 7.4): -1.2234769
• Log P: 1.9116402
• Molar Refractivity: 110.2749 cm^3
• Polarizability: 38.395008 Å^3
• Polar Surface Area: 92.5 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: 3.11
• LOG S: -4.76
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3