5-(2-butyl-1H-imidazol-4-yl)-1-[3-(1H-imidazol-1-yl)propyl]-4-phenyl-1H-imidazole

• ChemBase ID: 428637
• Molecular Formular: C22H26N6
• Molecular Mass: 374.48204
• Monoisotopic Mass: 374.22189486
• SMILES: c1(c2c(ncn2CCCn2cncc2)c2ccccc2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1n(CCCn2cncc2)cnc1c1ccccc1
• InChI: InChI=1S/C22H26N6/c1-2-3-10-20-24-15-19(26-20)22-21(18-8-5-4-6-9-18)25-17-28(22)13-7-12-27-14-11-23-16-27/h4-6,8-9,11,14-17H,2-3,7,10,12-13H2,1H3,(H,24,26)
• InChIKey: GZBZZNIJIBOQAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-butyl-1H-imidazol-4-yl)-1-[3-(1H-imidazol-1-yl)propyl]-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-(2-butyl-1H-imidazol-4-yl)-1-[3-(imidazol-1-yl)propyl]-4-phenylimidazole
• Synonyms: 2-butyl-3'-[3-(1H-imidazol-1-yl)propyl]-5'-phenyl-1H,3'H-4,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.504063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.520669
• LogD (pH = 7.4): 3.5427516
• Log P: 3.625759
• Molar Refractivity: 111.3457 cm^3
• Polarizability: 44.99145 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -5.05
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 9