2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophen-2-yl)formamido]acetic acid

• ChemBase ID: 474016
• Molecular Formular: C13H15N3O3S
• Molecular Mass: 293.3415
• Monoisotopic Mass: 293.08341236
• SMILES: c1(C(NC(=O)c2c(ccs2)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)c1sccc1C
• InChI: InChI=1S/C13H15N3O3S/c1-6-4-5-20-11(6)12(17)14-10(13(18)19)9-7(2)15-16-8(9)3/h4-5,10H,1-3H3,(H,14,17)(H,15,16)(H,18,19)
• InChIKey: WXBKKFYMQPSFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.930152
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.16857861
• LogD (pH = 7.4): -1.7328087
• Log P: 1.0438156
• Molar Refractivity: 75.8353 cm^3
• Polarizability: 27.831692 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.25
• LOG S: -2.41
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4