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

• ChemBase ID: 430070
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: c1(n(nc(n1)C(C)C)c1ncccc1)C(n1nccc1)CC
• Canonical SMILES: CCC(c1nc(nn1c1ccccn1)C(C)C)n1cccn1
• InChI: InChI=1S/C16H20N6/c1-4-13(21-11-7-10-18-21)16-19-15(12(2)3)20-22(16)14-8-5-6-9-17-14/h5-13H,4H2,1-3H3
• InChIKey: XDTNQBKTFPKOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propan-2-yl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC Traditional name: 2-{3-isopropyl-5-[1-(pyrazol-1-yl)propyl]-1,2,4-triazol-1-yl}pyridine
• Synonyms: 2-{3-isopropyl-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6674705
• LogD (pH = 7.4): 3.667628
• Log P: 3.66763
• Molar Refractivity: 97.4371 cm^3
• Polarizability: 32.245247 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -3.26
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5