2-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]benzoic acid

• ChemBase ID: 316826
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: c1(nc(c2c(C(=O)O)cccc2)cnc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cncc(n1)c1ccccc1C(=O)O)N1CCCC1
• InChI: InChI=1S/C16H15N3O3/c20-15(19-7-3-4-8-19)14-10-17-9-13(18-14)11-5-1-2-6-12(11)16(21)22/h1-2,5-6,9-10H,3-4,7-8H2,(H,21,22)
• InChIKey: KFBHTIPSRGBHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]benzoic acid
• IUPAC Traditional name: 2-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]benzoic acid
• Synonyms: 2-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3506727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8164901
• LogD (pH = 7.4): -2.0966709
• Log P: 1.3181998
• Molar Refractivity: 79.8054 cm^3
• Polarizability: 31.30054 Å^3
• Polar Surface Area: 83.39 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: 0.44
• LOG S: -1.74
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 3