5-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-1H-indole

• ChemBase ID: 400128
• Molecular Formular: C15H13N5
• Molecular Mass: 263.29722
• Monoisotopic Mass: 263.11709544
• SMILES: c1(c2n(ccn2)C)n(c2cc3c([nH]cc3)cc2)ccn1
• Canonical SMILES: Cn1ccnc1c1nccn1c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C15H13N5/c1-19-8-6-17-14(19)15-18-7-9-20(15)12-2-3-13-11(10-12)4-5-16-13/h2-10,16H,1H3
• InChIKey: QJQRANJYAAXAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-1H-indole
• IUPAC Traditional name: 5-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-1H-indole
• Synonyms: 1-(1H-indol-5-yl)-1'-methyl-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.205814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2501009
• LogD (pH = 7.4): 2.3413723
• Log P: 2.3426936
• Molar Refractivity: 108.0114 cm^3
• Polarizability: 30.822563 Å^3
• Polar Surface Area: 51.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.81
• LOG S: -3.52
• Polar Surface Area: 51.43 Å^2
• Rotatable Bonds: 2