2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(propan-2-ylsulfanyl)acetamido]acetic acid

• ChemBase ID: 747023
• Molecular Formular: C12H19N3O3S
• Molecular Mass: 285.36256
• Monoisotopic Mass: 285.11471248
• SMILES: c1(C(C(=O)O)NC(=O)CSC(C)C)c([nH]nc1C)C
• Canonical SMILES: CC(SCC(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C12H19N3O3S/c1-6(2)19-5-9(16)13-11(12(17)18)10-7(3)14-15-8(10)4/h6,11H,5H2,1-4H3,(H,13,16)(H,14,15)(H,17,18)
• InChIKey: YLVCZFJMEDOGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8339708
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3959644
• LogD (pH = 7.4): -2.890088
• Log P: -0.10365716
• Molar Refractivity: 74.9797 cm^3
• Polarizability: 28.404016 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.7
• LOG S: -1.88
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 6