5-(2-butyl-1H-imidazol-4-yl)-4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazole

• ChemBase ID: 820543
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c1(c2nc([nH]c2)CCCC)n(cnc1c1ccccc1)C1CCNC1
• Canonical SMILES: CCCCc1[nH]cc(n1)c1c(ncn1C1CNCC1)c1ccccc1
• InChI: InChI=1S/C20H25N5/c1-2-3-9-18-22-13-17(24-18)20-19(15-7-5-4-6-8-15)23-14-25(20)16-10-11-21-12-16/h4-8,13-14,16,21H,2-3,9-12H2,1H3,(H,22,24)
• InChIKey: RTLDOKRXXUOUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.495188
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5348602
• LogD (pH = 7.4): 0.20007448
• Log P: 3.2426708
• Molar Refractivity: 99.8308 cm^3
• Polarizability: 41.333584 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.1
• LOG S: -3.28
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 6