3-benzyl-5-(1H-imidazol-4-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 328052
• Molecular Formular: C13H13N5
• Molecular Mass: 239.27582
• Monoisotopic Mass: 239.11709544
• SMILES: n1c([nH]nc1Cc1ccccc1)Cc1nc[nH]c1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)Cc1c[nH]cn1
• InChI: InChI=1S/C13H13N5/c1-2-4-10(5-3-1)6-12-16-13(18-17-12)7-11-8-14-9-15-11/h1-5,8-9H,6-7H2,(H,14,15)(H,16,17,18)
• InChIKey: WUZDFTRRYNXQQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-(1H-imidazol-4-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-(1H-imidazol-4-ylmethyl)-1H-1,2,4-triazole
• Synonyms: 3-benzyl-5-(1H-imidazol-4-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.669633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3189056
• LogD (pH = 7.4): 2.0994928
• Log P: 2.171131
• Molar Refractivity: 70.0112 cm^3
• Polarizability: 25.776379 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -2.19
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4