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

• ChemBase ID: 492546
• Molecular Formular: C16H15N7
• Molecular Mass: 305.3372
• Monoisotopic Mass: 305.13889352
• SMILES: c1(c2n(Cc3nn(nc3)c3ccccc3)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C16H15N7/c1-12-15(19-11-18-12)16-17-7-8-22(16)10-13-9-20-23(21-13)14-5-3-2-4-6-14/h2-9,11H,10H2,1H3,(H,18,19)
• InChIKey: ILEVLLFPYUOBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.181978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35830474
• LogD (pH = 7.4): 0.90465564
• Log P: 0.9187
• Molar Refractivity: 108.1349 cm^3
• Polarizability: 33.52212 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.03
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4