2-{[4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazol-1-yl]methyl}pyridine

• ChemBase ID: 551244
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1nc(cn1Cc1ncccc1)C1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)c1nnn(c1)Cc1ccccn1
• InChI: InChI=1S/C15H20N4O/c1-15(2)9-12(6-8-20-15)14-11-19(18-17-14)10-13-5-3-4-7-16-13/h3-5,7,11-12H,6,8-10H2,1-2H3
• InChIKey: BJVNOTYQHQRCLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 2-{[4-(2,2-dimethyloxan-4-yl)-1,2,3-triazol-1-yl]methyl}pyridine
• Synonyms: 2-{[4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazol-1-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8078887
• LogD (pH = 7.4): 1.8573587
• Log P: 1.8580303
• Molar Refractivity: 87.6511 cm^3
• Polarizability: 29.494373 Å^3
• Polar Surface Area: 52.83 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: 1.14
• LOG S: -0.86
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3