2-(4-methyl-1H-imidazol-5-yl)-1-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-imidazole

• ChemBase ID: 437717
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: c1(c2n(ccn2)CCc2cn(nc2)c2ccccc2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H18N6/c1-14-17(21-13-20-14)18-19-8-10-23(18)9-7-15-11-22-24(12-15)16-5-3-2-4-6-16/h2-6,8,10-13H,7,9H2,1H3,(H,20,21)
• InChIKey: YHNBCXLMUBGVFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-imidazol-5-yl)-1-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(5-methyl-3H-imidazol-4-yl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]imidazole
• Synonyms: 5'-methyl-1-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Log P: 2.1350763
• Molar Refractivity: 104.1642 cm^3
• Polarizability: 36.193756 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.191634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.563455
• LogD (pH = 7.4): 2.1209078

供应商提供(Chembridge)

• Log P: 2.61
• LOG S: -3.75
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1