4-(1H-imidazol-2-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazole

• ChemBase ID: 435270
• Molecular Formular: C11H13N7O
• Molecular Mass: 259.26722
• Monoisotopic Mass: 259.11815807
• SMILES: c1(nnn(c1)Cc1n[nH]c(c1)COC)c1ncc[nH]1
• Canonical SMILES: COCc1[nH]nc(c1)Cn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C11H13N7O/c1-19-7-9-4-8(14-15-9)5-18-6-10(16-17-18)11-12-2-3-13-11/h2-4,6H,5,7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: FVNIIULNDODLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,2,3-triazole
• Synonyms: 4-(1H-imidazol-2-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.962953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12756543
• LogD (pH = 7.4): 0.21687804
• Log P: 0.21828744
• Molar Refractivity: 90.2252 cm^3
• Polarizability: 25.930883 Å^3
• Polar Surface Area: 97.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.11
• LOG S: -1.45
• Polar Surface Area: 97.3 Å^2
• Rotatable Bonds: 5