4-{[5-(2-butyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine

• ChemBase ID: 555235
• Molecular Formular: C22H23N5
• Molecular Mass: 357.45152
• Monoisotopic Mass: 357.19534576
• SMILES: c1(c2nc([nH]c2)CCCC)n(cnc1c1ccccc1)Cc1ccncc1
• Canonical SMILES: CCCCc1[nH]cc(n1)c1n(cnc1c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C22H23N5/c1-2-3-9-20-24-14-19(26-20)22-21(18-7-5-4-6-8-18)25-16-27(22)15-17-10-12-23-13-11-17/h4-8,10-14,16H,2-3,9,15H2,1H3,(H,24,26)
• InChIKey: QCQJUKCLGZPGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(2-butyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 4-{[5-(2-butyl-1H-imidazol-4-yl)-4-phenylimidazol-1-yl]methyl}pyridine
• Synonyms: 2-butyl-5'-phenyl-3'-(pyridin-4-ylmethyl)-1H,3'H-4,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.494101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3403432
• LogD (pH = 7.4): 4.1464577
• Log P: 4.165673
• Molar Refractivity: 106.9955 cm^3
• Polarizability: 43.71543 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.89
• LOG S: -3.83
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7