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

• ChemBase ID: 525125
• Molecular Formular: C17H17N7
• Molecular Mass: 319.36378
• Monoisotopic Mass: 319.15454358
• SMILES: c1(n(cnn1)CCc1ccccc1)Cn1c(c2ncc[nH]2)ncc1
• Canonical SMILES: c1ccc(cc1)CCn1cnnc1Cn1ccnc1c1ncc[nH]1
• InChI: InChI=1S/C17H17N7/c1-2-4-14(5-3-1)6-10-24-13-21-22-15(24)12-23-11-9-20-17(23)16-18-7-8-19-16/h1-5,7-9,11,13H,6,10,12H2,(H,18,19)
• InChIKey: GHHWLXNDMZDLQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-4-(2-phenylethyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 3-{[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl}-4-(2-phenylethyl)-1,2,4-triazole
• Synonyms: 1-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.228397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1762172
• LogD (pH = 7.4): 1.3156011
• Log P: 1.3178252
• Molar Refractivity: 113.3062 cm^3
• Polarizability: 33.964233 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.31
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6