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

• ChemBase ID: 697691
• Molecular Formular: C15H17N5
• Molecular Mass: 267.32898
• Monoisotopic Mass: 267.14839557
• SMILES: c1(c2n(ccn2)CCCc2cnccc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nccn1CCCc1cccnc1
• InChI: InChI=1S/C15H17N5/c1-19-10-7-17-14(19)15-18-8-11-20(15)9-3-5-13-4-2-6-16-12-13/h2,4,6-8,10-12H,3,5,9H2,1H3
• InChIKey: LFORPCIZMJJHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]propyl}pyridine
• IUPAC Traditional name: 3-{3-[2-(1-methylimidazol-2-yl)imidazol-1-yl]propyl}pyridine
• Synonyms: 1-methyl-1'-(3-pyridin-3-ylpropyl)-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4199439
• LogD (pH = 7.4): 1.8186272
• Log P: 1.8260036
• Molar Refractivity: 98.6397 cm^3
• Polarizability: 29.373327 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.82
• LOG S: -1.4
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5