2-{[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-1H-indole

• ChemBase ID: 657114
• Molecular Formular: C17H17N5
• Molecular Mass: 291.35038
• Monoisotopic Mass: 291.14839557
• SMILES: c1(c2n(ccn2)CC)n(Cc2[nH]c3c(c2)cccc3)ccn1
• Canonical SMILES: CCn1ccnc1c1nccn1Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C17H17N5/c1-2-21-9-7-18-16(21)17-19-8-10-22(17)12-14-11-13-5-3-4-6-15(13)20-14/h3-11,20H,2,12H2,1H3
• InChIKey: PEOQNDHQWMYZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 2-{[2-(1-ethylimidazol-2-yl)imidazol-1-yl]methyl}-1H-indole
• Synonyms: 1-ethyl-1'-(1H-indol-2-ylmethyl)-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.91829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.569362
• LogD (pH = 7.4): 2.6842966
• Log P: 2.6860173
• Molar Refractivity: 107.1532 cm^3
• Polarizability: 33.732727 Å^3
• Polar Surface Area: 51.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -3.82
• Polar Surface Area: 51.43 Å^2
• Rotatable Bonds: 4