3-{1-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1H-imidazol-2-yl}pyridine

• ChemBase ID: 735394
• Molecular Formular: C20H19N5
• Molecular Mass: 329.39836
• Monoisotopic Mass: 329.16404563
• SMILES: n1(c(ncc1)c1cnccc1)C(CCn1cncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(n1ccnc1c1cccnc1)CCn1cncc1
• InChI: InChI=1S/C20H19N5/c1-2-5-17(6-3-1)19(8-12-24-13-10-22-16-24)25-14-11-23-20(25)18-7-4-9-21-15-18/h1-7,9-11,13-16,19H,8,12H2
• InChIKey: RTEFMQWZZPYNOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1H-imidazol-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[3-(imidazol-1-yl)-1-phenylpropyl]imidazol-2-yl}pyridine
• Synonyms: 3-{1-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1H-imidazol-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6535399
• LogD (pH = 7.4): 2.5565226
• Log P: 2.6366765
• Molar Refractivity: 107.9429 cm^3
• Polarizability: 37.902477 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.29
• LOG S: -3.56
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6