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

• ChemBase ID: 565484
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c1(c2n(ccn2)CCCOc2cnccc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nccn1CCCOc1cccnc1
• InChI: InChI=1S/C15H17N5O/c1-19-9-6-17-14(19)15-18-7-10-20(15)8-3-11-21-13-4-2-5-16-12-13/h2,4-7,9-10,12H,3,8,11H2,1H3
• InChIKey: JLWOSYAWMUCHDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8770413
• LogD (pH = 7.4): 1.0694648
• Log P: 1.07231
• Molar Refractivity: 100.0887 cm^3
• Polarizability: 30.134478 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -2.87
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6