1-[(2-chlorophenyl)methyl]-N-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 695956
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C17H21ClN4O2/c1-17(2)9-13(7-8-24-17)19-16(23)15-11-22(21-20-15)10-12-5-3-4-6-14(12)18/h3-6,11,13H,7-10H2,1-2H3,(H,19,23)
• InChIKey: FXJFDWMNVIRXEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-N-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-N-(2,2-dimethyloxan-4-yl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chlorobenzyl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.831304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.467252
• LogD (pH = 7.4): 2.467238
• Log P: 2.4672523
• Molar Refractivity: 103.8714 cm^3
• Polarizability: 35.22819 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -4.52
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4