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

• ChemBase ID: 464217
• Molecular Formular: C18H16N6
• Molecular Mass: 316.35984
• Monoisotopic Mass: 316.14364454
• SMILES: n1(c(ncc1)c1ccc(n2cncc2)cc1)Cc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)Cn1ccnc1c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H16N6/c1-14-10-22-16(11-21-14)12-23-9-7-20-18(23)15-2-4-17(5-3-15)24-8-6-19-13-24/h2-11,13H,12H2,1H3
• InChIKey: MGOUOGQVIAWWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-5-methylpyrazine
• IUPAC Traditional name: 2-({2-[4-(imidazol-1-yl)phenyl]imidazol-1-yl}methyl)-5-methylpyrazine
• Synonyms: 2-({2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-5-methylpyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.25232357
• LogD (pH = 7.4): 1.3100046
• Log P: 1.368357
• Molar Refractivity: 111.3276 cm^3
• Polarizability: 35.830826 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.0
• LOG S: -2.36
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4