4-(1H-imidazol-2-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-1,2,3-triazole

• ChemBase ID: 845520
• Molecular Formular: C10H11N7
• Molecular Mass: 229.24124
• Monoisotopic Mass: 229.10759339
• SMILES: c1(nnn(c1)CCc1nc[nH]c1)c1ncc[nH]1
• Canonical SMILES: [nH]1cnc(c1)CCn1nnc(c1)c1[nH]ccn1
• InChI: InChI=1S/C10H11N7/c1(8-5-11-7-14-8)4-17-6-9(15-16-17)10-12-2-3-13-10/h2-3,5-7H,1,4H2,(H,11,14)(H,12,13)
• InChIKey: UZAQXZIKCIUZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-1,2,3-triazole
• Synonyms: 4-(1H-imidazol-2-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.964674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.69737625
• LogD (pH = 7.4): 0.16568679
• Log P: 0.2368683
• Molar Refractivity: 82.7474 cm^3
• Polarizability: 23.312647 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.91
• LOG S: -1.41
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 4