3-{1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-imidazol-2-yl}pyridine

• ChemBase ID: 478835
• Molecular Formular: C16H12N6
• Molecular Mass: 288.30668
• Monoisotopic Mass: 288.11234441
• SMILES: c1(n(c2cc(n3cnnc3)ccc2)ccn1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nccn1c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C16H12N6/c1-4-14(21-11-19-20-12-21)9-15(5-1)22-8-7-18-16(22)13-3-2-6-17-10-13/h1-12H
• InChIKey: GSVSACYRBCVXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-imidazol-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[3-(1,2,4-triazol-4-yl)phenyl]imidazol-2-yl}pyridine
• Synonyms: 3-{1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-imidazol-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0267128
• LogD (pH = 7.4): 1.3397989
• Log P: 1.346221
• Molar Refractivity: 115.1157 cm^3
• Polarizability: 33.01794 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.06
• LOG S: -2.21
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 3