4-phenyl-1-(prop-2-yn-1-yl)-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole

• ChemBase ID: 425146
• Molecular Formular: C22H18N4
• Molecular Mass: 338.40512
• Monoisotopic Mass: 338.1531466
• SMILES: n1c(c(n(c1)CC#C)c1cc(Cn2nccc2)ccc1)c1ccccc1
• Canonical SMILES: C#CCn1cnc(c1c1cccc(c1)Cn1cccn1)c1ccccc1
• InChI: InChI=1S/C22H18N4/c1-2-13-25-17-23-21(19-9-4-3-5-10-19)22(25)20-11-6-8-18(15-20)16-26-14-7-12-24-26/h1,3-12,14-15,17H,13,16H2
• InChIKey: IRVAIVJKROUPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-(prop-2-yn-1-yl)-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole
• IUPAC Traditional name: 4-phenyl-1-(prop-2-yn-1-yl)-5-[3-(pyrazol-1-ylmethyl)phenyl]imidazole
• Synonyms: 1-[3-(4-phenyl-1-prop-2-yn-1-yl-1H-imidazol-5-yl)benzyl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8493974
• LogD (pH = 7.4): 4.055578
• Log P: 4.0591702
• Molar Refractivity: 114.7836 cm^3
• Polarizability: 41.77279 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: 3.57
• LOG S: -4.71
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 6