3-[4-(1H-pyrazol-1-yl)phenyl]-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 694152
• Molecular Formular: C20H19N3O4S
• Molecular Mass: 397.44756
• Monoisotopic Mass: 397.1096271
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(n2nccc2)cc1)N1CCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCC1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H19N3O4S/c24-20(25)17-12-16(13-19(14-17)28(26,27)22-9-1-2-10-22)15-4-6-18(7-5-15)23-11-3-8-21-23/h3-8,11-14H,1-2,9-10H2,(H,24,25)
• InChIKey: IRAWPXPDPHQYBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1H-pyrazol-1-yl)phenyl]-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-[4-(pyrazol-1-yl)phenyl]-5-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 4'-(1H-pyrazol-1-yl)-5-(pyrrolidin-1-ylsulfonyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6725845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.99398464
• LogD (pH = 7.4): -0.49474916
• Log P: 2.823053
• Molar Refractivity: 106.3044 cm^3
• Polarizability: 42.57683 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: 3.7
• LOG S: -5.26
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4