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

• ChemBase ID: 553570
• Molecular Formular: C15H15N5
• Molecular Mass: 265.3131
• Monoisotopic Mass: 265.13274551
• SMILES: n1c(n(nc1c1ccncc1)C(C)C)c1ccncc1
• Canonical SMILES: CC(n1nc(nc1c1ccncc1)c1ccncc1)C
• InChI: InChI=1S/C15H15N5/c1-11(2)20-15(13-5-9-17-10-6-13)18-14(19-20)12-3-7-16-8-4-12/h3-11H,1-2H3
• InChIKey: RAIMVIUYHVVTEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(propan-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyridine
• IUPAC Traditional name: 4-[2-isopropyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]pyridine
• Synonyms: 4,4'-(1-isopropyl-1H-1,2,4-triazole-3,5-diyl)dipyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3626277
• LogD (pH = 7.4): 2.372456
• Log P: 2.372583
• Molar Refractivity: 109.5018 cm^3
• Polarizability: 30.466093 Å^3
• Polar Surface Area: 56.49 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: 2.38
• LOG S: -3.17
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3