2-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 380304
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C15H17N3O4S/c1-23-7-6-11(15(21)22)16-14(20)13-8-12(17-18-13)9-2-4-10(19)5-3-9/h2-5,8,11,19H,6-7H2,1H3,(H,16,20)(H,17,18)(H,21,22)
• InChIKey: FAANDPPHMPUWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-{[5-(4-hydroxyphenyl)-2H-pyrazol-3-yl]formamido}-4-(methylsulfanyl)butanoic acid
• Synonyms: N-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}methionine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.59407
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.20407967
• LogD (pH = 7.4): -1.6540667
• Log P: 1.6994336
• Molar Refractivity: 88.0103 cm^3
• Polarizability: 34.33133 Å^3
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.41
• LOG S: -1.42
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 7