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

• ChemBase ID: 323120
• Molecular Formular: C17H17N7
• Molecular Mass: 319.36378
• Monoisotopic Mass: 319.15454358
• SMILES: c1(c2n(ccn2)C)n(c2ccc(Cc3nnc([nH]3)C)cc2)ccn1
• Canonical SMILES: Cc1nnc([nH]1)Cc1ccc(cc1)n1ccnc1c1nccn1C
• InChI: InChI=1S/C17H17N7/c1-12-20-15(22-21-12)11-13-3-5-14(6-4-13)24-10-8-19-17(24)16-18-7-9-23(16)2/h3-10H,11H2,1-2H3,(H,20,21,22)
• InChIKey: MFTFRGKHIIQLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.252178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.149936
• LogD (pH = 7.4): 1.2440469
• Log P: 1.2454791
• Molar Refractivity: 123.6992 cm^3
• Polarizability: 34.634285 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: 1.96
• LOG S: -3.2
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4