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

• ChemBase ID: 704397
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(CC1OCCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C16H19FN4O2/c1-20(10-13-6-4-8-23-13)16(22)15-11-21(19-18-15)9-12-5-2-3-7-14(12)17/h2-3,5,7,11,13H,4,6,8-10H2,1H3
• InChIKey: AGCVOYZDUSUUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-methyl-N-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-methyl-N-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-fluorobenzyl)-N-methyl-N-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9898368
• LogD (pH = 7.4): 1.9898368
• Log P: 1.9898368
• Molar Refractivity: 94.9019 cm^3
• Polarizability: 31.211498 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.34
• LOG S: -2.54
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5