1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-2-(thiophen-2-yl)-1H-imidazole

• ChemBase ID: 659987
• Molecular Formular: C17H14N4S
• Molecular Mass: 306.38486
• Monoisotopic Mass: 306.09391747
• SMILES: n1(c(ncc1)c1sccc1)Cc1c(n2nccc2)cccc1
• Canonical SMILES: c1ccc(c(c1)Cn1ccnc1c1cccs1)n1cccn1
• InChI: InChI=1S/C17H14N4S/c1-2-6-15(21-10-4-8-19-21)14(5-1)13-20-11-9-18-17(20)16-7-3-12-22-16/h1-12H,13H2
• InChIKey: RKAFMMPZQDDCRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-2-(thiophen-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-{[2-(pyrazol-1-yl)phenyl]methyl}-2-(thiophen-2-yl)imidazole
• Synonyms: 1-(2-{[2-(2-thienyl)-1H-imidazol-1-yl]methyl}phenyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4392767
• LogD (pH = 7.4): 3.6860716
• Log P: 3.6906617
• Molar Refractivity: 98.8753 cm^3
• Polarizability: 34.5195 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.78
• LOG S: -3.81
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 4