4-[1-(pyrimidin-5-yl)-1H-pyrazol-3-yl]benzoic acid

• ChemBase ID: 415133
• Molecular Formular: C14H10N4O2
• Molecular Mass: 266.2548
• Monoisotopic Mass: 266.08037558
• SMILES: n1n(ccc1c1ccc(C(=O)O)cc1)c1cncnc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccn(n1)c1cncnc1
• InChI: InChI=1S/C14H10N4O2/c19-14(20)11-3-1-10(2-4-11)13-5-6-18(17-13)12-7-15-9-16-8-12/h1-9H,(H,19,20)
• InChIKey: MCEKEKUCNYHCBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(pyrimidin-5-yl)-1H-pyrazol-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(pyrimidin-5-yl)pyrazol-3-yl]benzoic acid
• Synonyms: 4-(1-pyrimidin-5-yl-1H-pyrazol-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.899571
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21691142
• LogD (pH = 7.4): -1.389266
• Log P: 1.8262125
• Molar Refractivity: 73.1044 cm^3
• Polarizability: 28.896263 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -2.21
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3