3-(1-cyclopentyl-1H-imidazol-2-yl)benzonitrile

• ChemBase ID: 336690
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: c1(n(ccn1)C1CCCC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1C1CCCC1
• InChI: InChI=1S/C15H15N3/c16-11-12-4-3-5-13(10-12)15-17-8-9-18(15)14-6-1-2-7-14/h3-5,8-10,14H,1-2,6-7H2
• InChIKey: LGJKFHMKBKUNTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclopentyl-1H-imidazol-2-yl)benzonitrile
• IUPAC Traditional name: 3-(1-cyclopentylimidazol-2-yl)benzonitrile
• Synonyms: 3-(1-cyclopentyl-1H-imidazol-2-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7497237
• LogD (pH = 7.4): 3.2951875
• Log P: 3.3140202
• Molar Refractivity: 81.1459 cm^3
• Polarizability: 27.657639 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0
• Log P: 2.61
• LOG S: -3.43