2-[5-(1H-imidazol-4-ylmethyl)-3-phenyl-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase ID: 845794
• Molecular Formular: C17H14N6
• Molecular Mass: 302.33326
• Monoisotopic Mass: 302.12799448
• SMILES: n1(c(nc(n1)c1ccccc1)Cc1nc[nH]c1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)c1nn(c(n1)Cc1c[nH]cn1)c1ccccn1
• InChI: InChI=1S/C17H14N6/c1-2-6-13(7-3-1)17-21-16(10-14-11-18-12-20-14)23(22-17)15-8-4-5-9-19-15/h1-9,11-12H,10H2,(H,18,20)
• InChIKey: LVJHVMQALUXOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 3.2881238
• Molar Refractivity: 98.9069 cm^3
• Polarizability: 33.402386 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.575691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4375892
• LogD (pH = 7.4): 3.238973

供应商提供(Chembridge)

• Log P: 2.07
• LOG S: -3.17
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1