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

• ChemBase ID: 497113
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(n(nc(n1)C(C)C)c1ncccc1)C1ON=C(C1)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)c1nc(nn1c1ccccn1)C(C)C)C
• InChI: InChI=1S/C16H21N5O/c1-10(2)12-9-13(22-20-12)16-18-15(11(3)4)19-21(16)14-7-5-6-8-17-14/h5-8,10-11,13H,9H2,1-4H3
• InChIKey: MNOFHTYTRTYPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propan-2-yl)-5-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC Traditional name: 2-[3-isopropyl-5-(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-triazol-1-yl]pyridine
• Synonyms: 2-[3-isopropyl-5-(3-isopropyl-4,5-dihydroisoxazol-5-yl)-1H-1,2,4-triazol-1-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3621635
• LogD (pH = 7.4): 4.376862
• Log P: 4.377053
• Molar Refractivity: 85.0436 cm^3
• Polarizability: 32.14236 Å^3
• Polar Surface Area: 65.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.74
• LOG S: -3.72
• Polar Surface Area: 65.19 Å^2
• Rotatable Bonds: 4