N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrazine-2-carboxamide

• ChemBase ID: 840244
• Molecular Formular: C10H12N6OS
• Molecular Mass: 264.30688
• Monoisotopic Mass: 264.07933003
• SMILES: n1(c(nnc1)SCCNC(=O)c1nccnc1)C
• Canonical SMILES: O=C(c1cnccn1)NCCSc1nncn1C
• InChI: InChI=1S/C10H12N6OS/c1-16-7-14-15-10(16)18-5-4-13-9(17)8-6-11-2-3-12-8/h2-3,6-7H,4-5H2,1H3,(H,13,17)
• InChIKey: LEXXXJPJWHPDFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrazine-2-carboxamide
• IUPAC Traditional name: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrazine-2-carboxamide
• Synonyms: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.514727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0028105
• LogD (pH = 7.4): -1.0026773
• Log P: -1.0026754
• Molar Refractivity: 69.9394 cm^3
• Polarizability: 25.504122 Å^3
• Polar Surface Area: 85.59 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: -0.08
• LOG S: -2.37
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5