2-(2-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrrol-1-yl)pyridine

• ChemBase ID: 729927
• Molecular Formular: C23H20N6
• Molecular Mass: 380.4451
• Monoisotopic Mass: 380.17494467
• SMILES: c1(c2n(c3ncccc3)ccc2)c(ncn1CCc1nc[nH]c1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1cccn1c1ccccn1)CCc1c[nH]cn1
• InChI: InChI=1S/C23H20N6/c1-2-7-18(8-3-1)22-23(28(17-27-22)14-11-19-15-24-16-26-19)20-9-6-13-29(20)21-10-4-5-12-25-21/h1-10,12-13,15-17H,11,14H2,(H,24,26)
• InChIKey: SHPDBUYLCGOBDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrrol-1-yl)pyridine
• IUPAC Traditional name: 2-(2-{3-[2-(1H-imidazol-4-yl)ethyl]-5-phenylimidazol-4-yl}pyrrol-1-yl)pyridine
• Synonyms: 2-(2-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrrol-1-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8197985
• LogD (pH = 7.4): 3.788038
• Log P: 3.8615465
• Molar Refractivity: 123.2185 cm^3
• Polarizability: 45.468075 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -4.74
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 6