2-{1-[(5-chlorothiophen-2-yl)methyl]-1H-imidazol-2-yl}benzonitrile

• ChemBase ID: 860442
• Molecular Formular: C15H10ClN3S
• Molecular Mass: 299.778
• Monoisotopic Mass: 299.02839602
• SMILES: c1(n(Cc2sc(cc2)Cl)ccn1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1nccn1Cc1ccc(s1)Cl
• InChI: InChI=1S/C15H10ClN3S/c16-14-6-5-12(20-14)10-19-8-7-18-15(19)13-4-2-1-3-11(13)9-17/h1-8H,10H2
• InChIKey: ULTWJKKAIABVEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(5-chlorothiophen-2-yl)methyl]-1H-imidazol-2-yl}benzonitrile
• IUPAC Traditional name: 2-{1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl}benzonitrile
• Synonyms: 2-{1-[(5-chloro-2-thienyl)methyl]-1H-imidazol-2-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9245567
• LogD (pH = 7.4): 4.3553467
• Log P: 4.3667135
• Molar Refractivity: 90.1999 cm^3
• Polarizability: 31.165916 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.81
• LOG S: -4.05
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 3