3-{1-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}benzonitrile

• ChemBase ID: 600529
• Molecular Formular: C21H18N6
• Molecular Mass: 354.40782
• Monoisotopic Mass: 354.15929461
• SMILES: n1(c(ncc1)c1cc(C#N)ccc1)C(CCn1ncnc1)c1ccccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1C(c1ccccc1)CCn1ncnc1
• InChI: InChI=1S/C21H18N6/c22-14-17-5-4-8-19(13-17)21-24-10-12-27(21)20(18-6-2-1-3-7-18)9-11-26-16-23-15-25-26/h1-8,10,12-13,15-16,20H,9,11H2
• InChIKey: GEUFQCDQPMIETP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8016598
• LogD (pH = 7.4): 3.3291957
• Log P: 3.3465796
• Molar Refractivity: 126.0474 cm^3
• Polarizability: 39.72413 Å^3
• Polar Surface Area: 72.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -4.05
• Polar Surface Area: 72.32 Å^2
• Rotatable Bonds: 6