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

• ChemBase ID: 399970
• Molecular Formular: C17H17N5
• Molecular Mass: 291.35038
• Monoisotopic Mass: 291.14839557
• SMILES: c1(c2ncc[nH]2)n(ccn1)CCCn1ccc2c1cccc2
• Canonical SMILES: c1c[nH]c(n1)c1nccn1CCCn1ccc2c1cccc2
• InChI: InChI=1S/C17H17N5/c1-2-5-15-14(4-1)6-12-21(15)10-3-11-22-13-9-20-17(22)16-18-7-8-19-16/h1-2,4-9,12-13H,3,10-11H2,(H,18,19)
• InChIKey: DYDZXYVWLSIQCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]propyl}-1H-indole
• IUPAC Traditional name: 1-{3-[2-(1H-imidazol-2-yl)imidazol-1-yl]propyl}indole
• Synonyms: 1-[3-(1H-indol-1-yl)propyl]-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.240682
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.398228
• LogD (pH = 7.4): 2.5440688
• Log P: 2.5464156
• Molar Refractivity: 106.8689 cm^3
• Polarizability: 33.735268 Å^3
• Polar Surface Area: 51.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.32
• LOG S: -4.16
• Polar Surface Area: 51.43 Å^2
• Rotatable Bonds: 5