1-phenyl-5-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-1H-pyrazole

• ChemBase ID: 502859
• Molecular Formular: C17H16N6
• Molecular Mass: 304.34914
• Monoisotopic Mass: 304.14364454
• SMILES: c1(c2n(ccn2)CCn2nccc2)n(ncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nccc1c1nccn1CCn1cccn1
• InChI: InChI=1S/C17H16N6/c1-2-5-15(6-3-1)23-16(7-9-20-23)17-18-10-12-21(17)13-14-22-11-4-8-19-22/h1-12H,13-14H2
• InChIKey: CUMLXVSJQPQZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-5-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-1H-pyrazole
• IUPAC Traditional name: 1-phenyl-5-{1-[2-(pyrazol-1-yl)ethyl]imidazol-2-yl}pyrazole
• Synonyms: 1-phenyl-5-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Log P: 2.3386226
• Molar Refractivity: 110.2427 cm^3
• Polarizability: 34.422417 Å^3
• Polar Surface Area: 53.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0850828
• LogD (pH = 7.4): 2.333978

供应商提供(Chembridge)

• Log P: 1.46
• LOG S: -2.67
• Polar Surface Area: 53.46 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0