1-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(2,2-dimethyloxan-4-yl)-1H-imidazole

• ChemBase ID: 340261
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)Cc1cn(nc1)Cc1ccccc1
• Canonical SMILES: CC1(C)OCCC(C1)c1nccn1Cc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-21(2)12-19(8-11-26-21)20-22-9-10-24(20)14-18-13-23-25(16-18)15-17-6-4-3-5-7-17/h3-7,9-10,13,16,19H,8,11-12,14-15H2,1-2H3
• InChIKey: XUWXWOWCLJBFRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(2,2-dimethyloxan-4-yl)-1H-imidazole
• IUPAC Traditional name: 1-[(1-benzylpyrazol-4-yl)methyl]-2-(2,2-dimethyloxan-4-yl)imidazole
• Synonyms: 1-benzyl-4-{[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2554
• LogD (pH = 7.4): 3.0735145
• Log P: 3.1964803
• Molar Refractivity: 114.2865 cm^3
• Polarizability: 39.435112 Å^3
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.4
• LOG S: -3.81
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 5