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

• ChemBase ID: 576639
• Molecular Formular: C22H23N5
• Molecular Mass: 357.45152
• Monoisotopic Mass: 357.19534576
• SMILES: c1(c2c(ncn2CCCCc2ncccc2)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(n1)c1n(CCCCc2ccccn2)cnc1c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-17-24-15-20(26-17)22-21(18-9-3-2-4-10-18)25-16-27(22)14-8-6-12-19-11-5-7-13-23-19/h2-5,7,9-11,13,15-16H,6,8,12,14H2,1H3,(H,24,26)
• InChIKey: CEYQMEUPCRCKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.657704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.620352
• LogD (pH = 7.4): 3.6012275
• Log P: 3.6277142
• Molar Refractivity: 106.6998 cm^3
• Polarizability: 43.6375 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: 3.54
• LOG S: -3.53
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7