5-[3-(1H-pyrazol-5-yl)phenyl]pyridine-3-carboxylic acid

• ChemBase ID: 597504
• Molecular Formular: C15H11N3O2
• Molecular Mass: 265.26674
• Monoisotopic Mass: 265.08512661
• SMILES: c1(C(=O)O)cc(c2cc(c3[nH]ncc3)ccc2)cnc1
• Canonical SMILES: OC(=O)c1cncc(c1)c1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C15H11N3O2/c19-15(20)13-7-12(8-16-9-13)10-2-1-3-11(6-10)14-4-5-17-18-14/h1-9H,(H,17,18)(H,19,20)
• InChIKey: LLNGJWNUAYCSST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-pyrazol-5-yl)phenyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[3-(2H-pyrazol-3-yl)phenyl]pyridine-3-carboxylic acid
• Synonyms: 5-[3-(1H-pyrazol-5-yl)phenyl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9816043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16028993
• LogD (pH = 7.4): -1.35976
• Log P: 1.4915183
• Molar Refractivity: 74.9946 cm^3
• Polarizability: 30.479118 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -3.34
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3