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

• ChemBase ID: 767539
• Molecular Formular: C12H12N8O
• Molecular Mass: 284.27668
• Monoisotopic Mass: 284.11340704
• SMILES: n1c(n[nH]c1CCNC(=O)c1[nH]nnc1)c1cnccc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C12H12N8O/c21-12(9-7-15-20-17-9)14-5-3-10-16-11(19-18-10)8-2-1-4-13-6-8/h1-2,4,6-7H,3,5H2,(H,14,21)(H,15,17,20)(H,16,18,19)
• InChIKey: JVZBDRDMZMDHMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.157164
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.5562902
• LogD (pH = 7.4): -1.6526966
• Log P: -0.4651831
• Molar Refractivity: 86.7097 cm^3
• Polarizability: 27.752094 Å^3
• Polar Surface Area: 125.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.4
• LOG S: -2.24
• Polar Surface Area: 125.13 Å^2
• Rotatable Bonds: 5