1-ethyl-2-{1-[3-(1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}-1H-imidazole

• ChemBase ID: 821133
• Molecular Formular: C14H18N6
• Molecular Mass: 270.33292
• Monoisotopic Mass: 270.15929461
• SMILES: c1(c2n(ccn2)CC)n(ccn1)CCCn1nccc1
• Canonical SMILES: CCn1ccnc1c1nccn1CCCn1cccn1
• InChI: InChI=1S/C14H18N6/c1-2-18-11-6-15-13(18)14-16-7-12-19(14)8-4-10-20-9-3-5-17-20/h3,5-7,9,11-12H,2,4,8,10H2,1H3
• InChIKey: DXCIMPUYEGBSRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-{1-[3-(1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-ethyl-2-{1-[3-(pyrazol-1-yl)propyl]imidazol-2-yl}imidazole
• Synonyms: 1-ethyl-1'-[3-(1H-pyrazol-1-yl)propyl]-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.110189
• LogD (pH = 7.4): 1.2305069
• Log P: 1.2323216
• Molar Refractivity: 109.4344 cm^3
• Polarizability: 28.924213 Å^3
• Polar Surface Area: 53.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.7
• LOG S: -2.62
• Polar Surface Area: 53.46 Å^2
• Rotatable Bonds: 6