6-[2-(pyridin-3-yl)-1H-imidazol-1-yl]-1H-indole

• ChemBase ID: 766700
• Molecular Formular: C16H12N4
• Molecular Mass: 260.29328
• Monoisotopic Mass: 260.1061964
• SMILES: c1(n(c2cc3[nH]ccc3cc2)ccn1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nccn1c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C16H12N4/c1-2-13(11-17-6-1)16-19-8-9-20(16)14-4-3-12-5-7-18-15(12)10-14/h1-11,18H
• InChIKey: JPMHECXTTPLQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(pyridin-3-yl)-1H-imidazol-1-yl]-1H-indole
• IUPAC Traditional name: 6-[2-(pyridin-3-yl)imidazol-1-yl]-1H-indole
• Synonyms: 6-(2-pyridin-3-yl-1H-imidazol-1-yl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.432682
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3228986
• LogD (pH = 7.4): 2.6358497
• Log P: 2.64227
• Molar Refractivity: 98.0376 cm^3
• Polarizability: 32.113052 Å^3
• Polar Surface Area: 46.5 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: 2.67
• LOG S: -3.38
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2