3-(5-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine

• ChemBase ID: 828737
• Molecular Formular: C14H13N9
• Molecular Mass: 307.31332
• Monoisotopic Mass: 307.12939146
• SMILES: c1(nnn(c1)CCc1nc(n[nH]1)c1cnccc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(cn1)c1n[nH]c(n1)CCn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C14H13N9/c1-2-10(8-15-4-1)13-18-12(20-21-13)3-7-23-9-11(19-22-23)14-16-5-6-17-14/h1-2,4-6,8-9H,3,7H2,(H,16,17)(H,18,20,21)
• InChIKey: AOCXHPACXSUOGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.422485
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.86437106
• LogD (pH = 7.4): 0.95864934
• Log P: 0.96404636
• Molar Refractivity: 115.7575 cm^3
• Polarizability: 31.79209 Å^3
• Polar Surface Area: 113.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.0
• LOG S: -2.75
• Polar Surface Area: 113.85 Å^2
• Rotatable Bonds: 5