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

• ChemBase ID: 596405
• Molecular Formular: C18H16N4S
• Molecular Mass: 320.41144
• Monoisotopic Mass: 320.10956753
• SMILES: n1(c(ncc1)c1sccc1)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: c1cnn(c1)Cc1ccccc1Cn1ccnc1c1cccs1
• InChI: InChI=1S/C18H16N4S/c1-2-6-16(14-22-10-4-8-20-22)15(5-1)13-21-11-9-19-18(21)17-7-3-12-23-17/h1-12H,13-14H2
• InChIKey: WOPUPIVLMCLUKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5055578
• LogD (pH = 7.4): 3.7525814
• Log P: 3.7571764
• Molar Refractivity: 114.0296 cm^3
• Polarizability: 35.594265 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: 2.61
• LOG S: -3.77
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5