2-hydroxy-4-(oxolan-2-ylmethoxy)-5-(1H-pyrazol-3-yl)benzoic acid

• ChemBase ID: 490898
• Molecular Formular: C15H16N2O5
• Molecular Mass: 304.29794
• Monoisotopic Mass: 304.10592162
• SMILES: c1(cc(c(cc1O)OCC1OCCC1)c1n[nH]cc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c(cc1O)OCC1CCCO1)c1n[nH]cc1
• InChI: InChI=1S/C15H16N2O5/c18-13-7-14(22-8-9-2-1-5-21-9)10(6-11(13)15(19)20)12-3-4-16-17-12/h3-4,6-7,9,18H,1-2,5,8H2,(H,16,17)(H,19,20)
• InChIKey: IWWOWBASVAPEGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(oxolan-2-ylmethoxy)-5-(1H-pyrazol-3-yl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-4-(oxolan-2-ylmethoxy)-5-(1H-pyrazol-3-yl)benzoic acid
• Synonyms: 2-hydroxy-5-(1H-pyrazol-3-yl)-4-(tetrahydro-2-furanylmethoxy)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9886901
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.07237456
• LogD (pH = 7.4): -0.90421265
• Log P: 2.3122013
• Molar Refractivity: 78.4646 cm^3
• Polarizability: 30.898054 Å^3
• Polar Surface Area: 104.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.98
• LOG S: -2.53
• Polar Surface Area: 104.67 Å^2
• Rotatable Bonds: 5