3-methyl-2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]pyridine

• ChemBase ID: 576388
• Molecular Formular: C13H11N5
• Molecular Mass: 237.25994
• Monoisotopic Mass: 237.10144538
• SMILES: n1c([nH]nc1c1cnccc1)c1ncccc1C
• Canonical SMILES: Cc1cccnc1c1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C13H11N5/c1-9-4-2-7-15-11(9)13-16-12(17-18-13)10-5-3-6-14-8-10/h2-8H,1H3,(H,16,17,18)
• InChIKey: HHATYBQBAJCQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.083385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.455778
• LogD (pH = 7.4): 2.3842547
• Log P: 2.4636374
• Molar Refractivity: 89.7876 cm^3
• Polarizability: 26.790657 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -2.25
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 2