1-[2-(1H-imidazol-1-yl)ethyl]-2-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole

• ChemBase ID: 325493
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: c1(n(ccn1)CCn1cncc1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: n1ccn(c1)CCn1ccnc1c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H18N6/c1-3-16(14-24-8-2-5-21-24)13-17(4-1)18-20-7-10-23(18)12-11-22-9-6-19-15-22/h1-10,13,15H,11-12,14H2
• InChIKey: RZJDSRSZADTSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-1-yl)ethyl]-2-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole
• IUPAC Traditional name: 1-[2-(imidazol-1-yl)ethyl]-2-[3-(pyrazol-1-ylmethyl)phenyl]imidazole
• Synonyms: 1-(3-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}benzyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0435513
• LogD (pH = 7.4): 2.0747015
• Log P: 2.1624823
• Molar Refractivity: 114.4676 cm^3
• Polarizability: 35.500362 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: 0.94
• LOG S: -2.33
• Polar Surface Area: 53.46 Å^2
• Rotatable Bonds: 6