2-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-1H-indole

• ChemBase ID: 561049
• Molecular Formular: C16H15N5
• Molecular Mass: 277.3238
• Monoisotopic Mass: 277.13274551
• SMILES: c1(c2n(Cc3[nH]c4c(c3)cccc4)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C16H15N5/c1-11-15(19-10-18-11)16-17-6-7-21(16)9-13-8-12-4-2-3-5-14(12)20-13/h2-8,10,20H,9H2,1H3,(H,18,19)
• InChIKey: ABXYKCNJVXCJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 2-{[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}-1H-indole
• Synonyms: 1-(1H-indol-2-ylmethyl)-5'-methyl-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.182434
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2634151
• LogD (pH = 7.4): 1.7659303
• Log P: 1.7793596
• Molar Refractivity: 92.0115 cm^3
• Polarizability: 32.582245 Å^3
• Polar Surface Area: 62.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.22
• LOG S: -3.12
• Polar Surface Area: 62.29 Å^2
• Rotatable Bonds: 3