3-{1-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl}benzonitrile

• ChemBase ID: 469783
• Molecular Formular: C19H13N5
• Molecular Mass: 311.34002
• Monoisotopic Mass: 311.11709544
• SMILES: c1(n(c2ccc(c3[nH]ncc3)cc2)ccn1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C19H13N5/c20-13-14-2-1-3-16(12-14)19-21-10-11-24(19)17-6-4-15(5-7-17)18-8-9-22-23-18/h1-12H,(H,22,23)
• InChIKey: YRXDOLQYGXBRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl}benzonitrile
• IUPAC Traditional name: 3-{1-[4-(2H-pyrazol-3-yl)phenyl]imidazol-2-yl}benzonitrile
• Synonyms: 3-{1-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.446921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0829868
• LogD (pH = 7.4): 3.4789708
• Log P: 3.4886873
• Molar Refractivity: 113.5307 cm^3
• Polarizability: 37.35525 Å^3
• Polar Surface Area: 70.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.05
• LOG S: -5.19
• Polar Surface Area: 70.29 Å^2
• Rotatable Bonds: 3