3-({1-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propan-2-yl}oxy)pyridine

• ChemBase ID: 361260
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c1(c2n(ccn2)CC(Oc2cnccc2)C)c(nc[nH]1)C
• Canonical SMILES: CC(Cn1ccnc1c1[nH]cnc1C)Oc1cccnc1
• InChI: InChI=1S/C15H17N5O/c1-11(21-13-4-3-5-16-8-13)9-20-7-6-17-15(20)14-12(2)18-10-19-14/h3-8,10-11H,9H2,1-2H3,(H,18,19)
• InChIKey: SHHZFHAXYNOBSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propan-2-yl}oxy)pyridine
• IUPAC Traditional name: 3-({1-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]propan-2-yl}oxy)pyridine
• Synonyms: 5'-methyl-1-[2-(pyridin-3-yloxy)propyl]-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.188478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2461917
• LogD (pH = 7.4): 0.8642438
• Log P: 0.8790756
• Molar Refractivity: 89.249 cm^3
• Polarizability: 30.80088 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.74
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5