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

• ChemBase ID: 687243
• Molecular Formular: C13H13N5
• Molecular Mass: 239.27582
• Monoisotopic Mass: 239.11709544
• SMILES: c1(n(ccn1)CCn1cncc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nccn1CCn1cncc1
• InChI: InChI=1S/C13H13N5/c1-2-12(10-14-3-1)13-16-5-7-18(13)9-8-17-6-4-15-11-17/h1-7,10-11H,8-9H2
• InChIKey: ULMFUKMZGLGUJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.21671027
• LogD (pH = 7.4): 0.7124813
• Log P: 0.7924766
• Molar Refractivity: 78.7947 cm^3
• Polarizability: 26.442762 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.31
• LOG S: -2.52
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4