3-[1-(2-carbamoylphenyl)-1H-pyrazol-4-yl]benzoic acid

• ChemBase ID: 673987
• Molecular Formular: C17H13N3O3
• Molecular Mass: 307.30342
• Monoisotopic Mass: 307.09569129
• SMILES: n1(ncc(c1)c1cc(C(=O)O)ccc1)c1c(C(=O)N)cccc1
• Canonical SMILES: OC(=O)c1cccc(c1)c1cnn(c1)c1ccccc1C(=O)N
• InChI: InChI=1S/C17H13N3O3/c18-16(21)14-6-1-2-7-15(14)20-10-13(9-19-20)11-4-3-5-12(8-11)17(22)23/h1-10H,(H2,18,21)(H,22,23)
• InChIKey: FBFABQRWEXYGHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-carbamoylphenyl)-1H-pyrazol-4-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(2-carbamoylphenyl)pyrazol-4-yl]benzoic acid
• Synonyms: 3-{1-[2-(aminocarbonyl)phenyl]-1H-pyrazol-4-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9851751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6900086
• LogD (pH = 7.4): -0.9534458
• Log P: 2.2145128
• Molar Refractivity: 85.8905 cm^3
• Polarizability: 33.513016 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -3.9
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 4