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

• ChemBase ID: 707120
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: c1(C(NC(=O)Cc2nc(sc2)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)Cc1csc(n1)C
• InChI: InChI=1S/C13H16N4O3S/c1-6-11(7(2)17-16-6)12(13(19)20)15-10(18)4-9-5-21-8(3)14-9/h5,12H,4H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)
• InChIKey: TZCFAIAEARXRLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0281124
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5411723
• LogD (pH = 7.4): -3.0521607
• Log P: -0.39245987
• Molar Refractivity: 77.2327 cm^3
• Polarizability: 29.022982 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.12
• LOG S: -2.86
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 5