2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 540263
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H19N3O4S/c1-2-18-11-13(9-17-18)24(22,23)19-8-7-12(10-19)14-5-3-4-6-15(14)16(20)21/h3-6,9,11-12H,2,7-8,10H2,1H3,(H,20,21)
• InChIKey: CFJRFGPVNDPBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 2-[1-(1-ethylpyrazol-4-ylsulfonyl)pyrrolidin-3-yl]benzoic acid
• Synonyms: 2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8783097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25325942
• LogD (pH = 7.4): -1.8512619
• Log P: 1.3734539
• Molar Refractivity: 101.0251 cm^3
• Polarizability: 34.650826 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: 2.01
• LOG S: -3.46
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4