N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 618435
• Molecular Formular: C12H11N7OS
• Molecular Mass: 301.32704
• Monoisotopic Mass: 301.07457901
• SMILES: c1(nc(cs1)CCNC(=O)c1[nH]nnc1)c1nccnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C12H11N7OS/c20-11(9-6-16-19-18-9)15-2-1-8-7-21-12(17-8)10-5-13-3-4-14-10/h3-7H,1-2H2,(H,15,20)(H,16,18,19)
• InChIKey: XCJHEQAGOKOKRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-{2-[2-(2-pyrazinyl)-1,3-thiazol-4-yl]ethyl}-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1620235
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5153591
• LogD (pH = 7.4): -1.5413184
• Log P: -0.4321023
• Molar Refractivity: 86.369 cm^3
• Polarizability: 28.75497 Å^3
• Polar Surface Area: 109.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.24
• LOG S: -2.9
• Polar Surface Area: 109.34 Å^2
• Rotatable Bonds: 5