2-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazol-2-yl)benzonitrile

• ChemBase ID: 840907
• Molecular Formular: C20H15N5
• Molecular Mass: 325.3666
• Monoisotopic Mass: 325.13274551
• SMILES: c1(n(ccn1)Cc1ccc(n2nccc2)cc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1nccn1Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H15N5/c21-14-17-4-1-2-5-19(17)20-22-11-13-24(20)15-16-6-8-18(9-7-16)25-12-3-10-23-25/h1-13H,15H2
• InChIKey: ZMRMFLIXUJKAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazol-2-yl)benzonitrile
• IUPAC Traditional name: 2-(1-{[4-(pyrazol-1-yl)phenyl]methyl}imidazol-2-yl)benzonitrile
• Synonyms: 2-{1-[4-(1H-pyrazol-1-yl)benzyl]-1H-imidazol-2-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3242877
• LogD (pH = 7.4): 3.7580917
• Log P: 3.76961
• Molar Refractivity: 107.707 cm^3
• Polarizability: 37.71596 Å^3
• Polar Surface Area: 59.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -3.87
• Polar Surface Area: 59.43 Å^2
• Rotatable Bonds: 4