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

• ChemBase ID: 550462
• Molecular Formular: C19H15N5
• Molecular Mass: 313.3559
• Monoisotopic Mass: 313.13274551
• SMILES: n1(c(nc(n1)c1ccccc1)Cc1ncccc1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)Cc1nc(nn1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C19H15N5/c1-2-8-15(9-3-1)19-22-18(14-16-10-4-6-12-20-16)24(23-19)17-11-5-7-13-21-17/h1-13H,14H2
• InChIKey: HMHPZMNLMVABNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.221048
• LogD (pH = 7.4): 4.2399
• Log P: 4.240146
• Molar Refractivity: 103.7952 cm^3
• Polarizability: 35.70819 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.98
• LOG S: -2.73
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4