4-(1H-imidazol-2-yl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole

• ChemBase ID: 845917
• Molecular Formular: C12H10N8
• Molecular Mass: 266.2614
• Monoisotopic Mass: 266.10284236
• SMILES: c1(n2c(nn1)cccc2)Cn1nnc(c1)c1ncc[nH]1
• Canonical SMILES: c1cnc([nH]1)c1nnn(c1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C12H10N8/c1-2-6-20-10(3-1)16-17-11(20)8-19-7-9(15-18-19)12-13-4-5-14-12/h1-7H,8H2,(H,13,14)
• InChIKey: VGXRJJDQOZLIPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2,3-triazole
• Synonyms: 3-{[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15497588
• LogD (pH = 7.4): -0.06553875
• Log P: -0.0641279
• Molar Refractivity: 95.037 cm^3
• Polarizability: 26.813074 Å^3
• Polar Surface Area: 89.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.13
• LOG S: -2.56
• Polar Surface Area: 89.58 Å^2
• Rotatable Bonds: 3