1-(2-methylpropyl)-2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole

• ChemBase ID: 333910
• Molecular Formular: C17H20N4
• Molecular Mass: 280.3675
• Monoisotopic Mass: 280.16879666
• SMILES: c1(n(ccn1)CC(C)C)c1c(Cn2nccc2)cccc1
• Canonical SMILES: CC(Cn1ccnc1c1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C17H20N4/c1-14(2)12-20-11-9-18-17(20)16-7-4-3-6-15(16)13-21-10-5-8-19-21/h3-11,14H,12-13H2,1-2H3
• InChIKey: DHGFJPDHMZIECS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole
• IUPAC Traditional name: 1-(2-methylpropyl)-2-[2-(pyrazol-1-ylmethyl)phenyl]imidazole
• Synonyms: 1-[2-(1-isobutyl-1H-imidazol-2-yl)benzyl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9340103
• LogD (pH = 7.4): 3.4809136
• Log P: 3.4998584
• Molar Refractivity: 106.2713 cm^3
• Polarizability: 32.879135 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.47
• LOG S: -3.35
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5