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

• ChemBase ID: 400056
• Molecular Formular: C14H18N4O3S2
• Molecular Mass: 354.44772
• Monoisotopic Mass: 354.08203246
• SMILES: c1(C(NC(=O)Cc2nc(sc2)SCC)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CCSc1scc(n1)CC(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C14H18N4O3S2/c1-4-22-14-15-9(6-23-14)5-10(19)16-12(13(20)21)11-7(2)17-18-8(11)3/h6,12H,4-5H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)
• InChIKey: GTZAEKOZFFPVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.01
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 3
• Log P: 1.44

JChem

• Molar Refractivity: 89.822 cm^3
• Polarizability: 33.999947 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.6404932
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.43536076
• LogD (pH = 7.4): -1.7238848
• Log P: 1.0736213