5-{[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamido]methyl}thiophene-2-carboxylic acid

• ChemBase ID: 864168
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: n1(nc(c(c1C)CC(=O)NCc1sc(C(=O)O)cc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C19H19N3O3S/c1-12-16(13(2)22(21-12)14-6-4-3-5-7-14)10-18(23)20-11-15-8-9-17(26-15)19(24)25/h3-9H,10-11H2,1-2H3,(H,20,23)(H,24,25)
• InChIKey: XBQNZEAJEMQPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4509966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72230417
• LogD (pH = 7.4): -0.5463828
• Log P: 2.4877849
• Molar Refractivity: 100.7302 cm^3
• Polarizability: 38.26959 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.53
• LOG S: -4.05
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6