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

• ChemBase ID: 408386
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC1OCCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCC1CCCCO1
• InChI: InChI=1S/C16H19ClN4O2/c17-14-7-2-1-5-12(14)10-21-11-15(19-20-21)16(22)18-9-13-6-3-4-8-23-13/h1-2,5,7,11,13H,3-4,6,8-10H2,(H,18,22)
• InChIKey: UDBVDDSSVYKMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.672072
• LogD (pH = 7.4): 2.6720524
• Log P: 2.6720722
• Molar Refractivity: 99.1946 cm^3
• Polarizability: 33.396576 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.689365

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -4.38
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5