2-{1-[5-(ethanesulfonyl)thiophen-2-yl]-1H-pyrazol-3-yl}pyrazine

• ChemBase ID: 707481
• Molecular Formular: C13H12N4O2S2
• Molecular Mass: 320.38998
• Monoisotopic Mass: 320.04016764
• SMILES: c1(sc(n2nc(cc2)c2nccnc2)cc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(s1)n1ccc(n1)c1cnccn1
• InChI: InChI=1S/C13H12N4O2S2/c1-2-21(18,19)13-4-3-12(20-13)17-8-5-10(16-17)11-9-14-6-7-15-11/h3-9H,2H2,1H3
• InChIKey: JZYVBTQPHDCUTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[5-(ethanesulfonyl)thiophen-2-yl]-1H-pyrazol-3-yl}pyrazine
• IUPAC Traditional name: 2-{1-[5-(ethanesulfonyl)thiophen-2-yl]pyrazol-3-yl}pyrazine
• Synonyms: 2-{1-[5-(ethylsulfonyl)-2-thienyl]-1H-pyrazol-3-yl}pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.993944
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5043813
• LogD (pH = 7.4): 1.504385
• Log P: 1.5043851
• Molar Refractivity: 78.5929 cm^3
• Polarizability: 32.438274 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.4
• LOG S: -2.73
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 4