1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(oxan-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 825229
• Molecular Formular: C18H23FN4O2
• Molecular Mass: 346.3992232
• Monoisotopic Mass: 346.18050422
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(CCC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1F)CCC1CCCCO1
• InChI: InChI=1S/C18H23FN4O2/c1-22(10-9-15-7-4-5-11-25-15)18(24)17-13-23(21-20-17)12-14-6-2-3-8-16(14)19/h2-3,6,8,13,15H,4-5,7,9-12H2,1H3
• InChIKey: KKPHKVUENGFAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(oxan-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(oxan-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-fluorobenzyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4943652
• LogD (pH = 7.4): 2.4943652
• Log P: 2.4943652
• Molar Refractivity: 104.3683 cm^3
• Polarizability: 34.869835 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.77
• LOG S: -3.76
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6