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

• ChemBase ID: 594595
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: c1(c2n(Cc3cn(nc3)Cc3ccccc3)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H18N6/c1-14-17(21-13-20-14)18-19-7-8-23(18)10-16-9-22-24(12-16)11-15-5-3-2-4-6-15/h2-9,12-13H,10-11H2,1H3,(H,20,21)
• InChIKey: KJASXERAWHZFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.8993382
• Log P: 1.9129297
• Molar Refractivity: 114.5635 cm^3
• Polarizability: 35.50384 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.184172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3548143

供应商提供(Chembridge)

• Log P: 1.86
• LOG S: -3.11
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1