1-[2-(cyclohex-1-en-1-yl)ethyl]-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase ID: 777118
• Molecular Formular: C15H20N4
• Molecular Mass: 256.3461
• Monoisotopic Mass: 256.16879666
• SMILES: c1(c2n(ccn2)CCC2=CCCCC2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCC1=CCCCC1
• InChI: InChI=1S/C15H20N4/c1-12-14(18-11-17-12)15-16-8-10-19(15)9-7-13-5-3-2-4-6-13/h5,8,10-11H,2-4,6-7,9H2,1H3,(H,17,18)
• InChIKey: MOBNCPPRIRZGFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclohex-1-en-1-yl)ethyl]-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole
• IUPAC Traditional name: 1-[2-(cyclohex-1-en-1-yl)ethyl]-2-(5-methyl-3H-imidazol-4-yl)imidazole
• Synonyms: 1-(2-cyclohex-1-en-1-ylethyl)-5'-methyl-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.19165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5398319
• LogD (pH = 7.4): 2.0972726
• Log P: 2.111442
• Molar Refractivity: 87.7079 cm^3
• Polarizability: 29.675917 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.44
• LOG S: -4.01
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4