2-(cyclohex-3-en-1-yl)-1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazole

• ChemBase ID: 674074
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: c1(n(ccn1)CCn1nccc1)C1CC=CCC1
• Canonical SMILES: C1=CCC(CC1)c1nccn1CCn1cccn1
• InChI: InChI=1S/C14H18N4/c1-2-5-13(6-3-1)14-15-8-10-17(14)11-12-18-9-4-7-16-18/h1-2,4,7-10,13H,3,5-6,11-12H2
• InChIKey: IJNCLIAIPVEGFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-3-en-1-yl)-1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(cyclohex-3-en-1-yl)-1-[2-(pyrazol-1-yl)ethyl]imidazole
• Synonyms: 1-[2-(2-cyclohex-3-en-1-yl-1H-imidazol-1-yl)ethyl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2335709
• LogD (pH = 7.4): 2.0518599
• Log P: 2.182678
• Molar Refractivity: 83.6614 cm^3
• Polarizability: 27.065937 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.87
• LOG S: -2.56
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 4