2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3-methylthiophene-2-sulfonamido)acetic acid

• ChemBase ID: 638913
• Molecular Formular: C12H15N3O4S2
• Molecular Mass: 329.3952
• Monoisotopic Mass: 329.05039798
• SMILES: S(=O)(=O)(c1c(ccs1)C)NC(c1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NS(=O)(=O)c1sccc1C
• InChI: InChI=1S/C12H15N3O4S2/c1-6-4-5-20-12(6)21(18,19)15-10(11(16)17)9-7(2)13-14-8(9)3/h4-5,10,15H,1-3H3,(H,13,14)(H,16,17)
• InChIKey: YWLKXSYRACNZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3-methylthiophene-2-sulfonamido)acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)(3-methylthiophene-2-sulfonamido)acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl){[(3-methyl-2-thienyl)sulfonyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6055439
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8616735
• LogD (pH = 7.4): -2.0996988
• Log P: 0.69233125
• Molar Refractivity: 78.2906 cm^3
• Polarizability: 30.35504 Å^3
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.59
• LOG S: -2.56
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 4