2-{4-[4-(ethylsulfanyl)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid

• ChemBase ID: 681444
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: n1(nc(c(c1C)c1ccc(SCC)cc1)C)CC(=O)O
• Canonical SMILES: CCSc1ccc(cc1)c1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C15H18N2O2S/c1-4-20-13-7-5-12(6-8-13)15-10(2)16-17(11(15)3)9-14(18)19/h5-8H,4,9H2,1-3H3,(H,18,19)
• InChIKey: ZELSSHTVTLYVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(ethylsulfanyl)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid
• IUPAC Traditional name: {4-[4-(ethylsulfanyl)phenyl]-3,5-dimethylpyrazol-1-yl}acetic acid
• Synonyms: {4-[4-(ethylthio)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.043542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2004287
• LogD (pH = 7.4): -0.43611452
• Log P: 2.400874
• Molar Refractivity: 93.4801 cm^3
• Polarizability: 32.526096 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -3.31
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5