2-hydroxy-4-propoxy-5-(1H-pyrazol-4-yl)benzoic acid

• ChemBase ID: 478030
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: c1(cc(c2c[nH]nc2)c(cc1O)OCCC)C(=O)O
• Canonical SMILES: CCCOc1cc(O)c(cc1c1c[nH]nc1)C(=O)O
• InChI: InChI=1S/C13H14N2O4/c1-2-3-19-12-5-11(16)10(13(17)18)4-9(12)8-6-14-15-7-8/h4-7,16H,2-3H2,1H3,(H,14,15)(H,17,18)
• InChIKey: SAEXUJVFSQSLHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-propoxy-5-(1H-pyrazol-4-yl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-4-propoxy-5-(1H-pyrazol-4-yl)benzoic acid
• Synonyms: 2-hydroxy-4-propoxy-5-(1H-pyrazol-4-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0194101
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.18328917
• LogD (pH = 7.4): -0.82483304
• Log P: 2.4169657
• Molar Refractivity: 69.8545 cm^3
• Polarizability: 27.229042 Å^3
• Polar Surface Area: 95.44 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: 3.26
• LOG S: -3.32
• Polar Surface Area: 95.44 Å^2
• Rotatable Bonds: 5