2-({6-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]pyrazin-2-yl}sulfanyl)acetic acid

• ChemBase ID: 775516
• Molecular Formular: C16H14N4O2S
• Molecular Mass: 326.37296
• Monoisotopic Mass: 326.08374671
• SMILES: c1(n(ncc1)C)c1cc(c2nc(SCC(=O)O)cnc2)ccc1
• Canonical SMILES: OC(=O)CSc1cncc(n1)c1cccc(c1)c1ccnn1C
• InChI: InChI=1S/C16H14N4O2S/c1-20-14(5-6-18-20)12-4-2-3-11(7-12)13-8-17-9-15(19-13)23-10-16(21)22/h2-9H,10H2,1H3,(H,21,22)
• InChIKey: REEBBJKKMLFIAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]pyrazin-2-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({6-[3-(2-methylpyrazol-3-yl)phenyl]pyrazin-2-yl}sulfanyl)acetic acid
• Synonyms: ({6-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]pyrazin-2-yl}thio)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7924936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23948617
• LogD (pH = 7.4): -1.3133962
• Log P: 1.8526852
• Molar Refractivity: 99.7301 cm^3
• Polarizability: 36.261467 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -3.47
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5