3-(3-phenyl-1H-pyrazol-1-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 596804
• Molecular Formular: C20H19N3O4S
• Molecular Mass: 397.44756
• Monoisotopic Mass: 397.1096271
• SMILES: S(=O)(=O)(c1cc(n2nc(cc2)c2ccccc2)cc(C(=O)O)c1)N1CCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCC1)n1ccc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N3O4S/c24-20(25)16-12-17(14-18(13-16)28(26,27)22-9-4-5-10-22)23-11-8-19(21-23)15-6-2-1-3-7-15/h1-3,6-8,11-14H,4-5,9-10H2,(H,24,25)
• InChIKey: RORGSLUHBKYDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenyl-1H-pyrazol-1-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(3-phenylpyrazol-1-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 3-(3-phenyl-1H-pyrazol-1-yl)-5-(pyrrolidin-1-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6129465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3220222
• LogD (pH = 7.4): -0.13103117
• Log P: 3.2089033
• Molar Refractivity: 105.9324 cm^3
• Polarizability: 42.58581 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: 3.67
• LOG S: -5.23
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4