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

• ChemBase ID: 692772
• Molecular Formular: C15H13N5
• Molecular Mass: 263.29722
• Monoisotopic Mass: 263.11709544
• SMILES: c1(n(Cc2c3c([nH]cc3)ccc2)ccn1)c1nc[nH]c1
• Canonical SMILES: c1[nH]cc(n1)c1nccn1Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C15H13N5/c1-2-11(12-4-5-17-13(12)3-1)9-20-7-6-18-15(20)14-8-16-10-19-14/h1-8,10,17H,9H2,(H,16,19)
• InChIKey: YVVNUNLAAWKZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3010645
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9864409
• LogD (pH = 7.4): 2.1903906
• Log P: 2.1938374
• Molar Refractivity: 87.293 cm^3
• Polarizability: 30.830658 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: 1.76
• LOG S: -2.62
• Polar Surface Area: 62.29 Å^2
• Rotatable Bonds: 3