N-methyl-1-(oxolan-2-ylmethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 653126
• Molecular Formular: C17H19F3N4O2
• Molecular Mass: 368.3535696
• Monoisotopic Mass: 368.14601053
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCO1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-23(9-12-4-2-5-13(8-12)17(18,19)20)16(25)15-11-24(22-21-15)10-14-6-3-7-26-14/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3
• InChIKey: KRHWBJMBUWYQMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-(oxolan-2-ylmethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-methyl-1-(oxolan-2-ylmethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-methyl-1-(tetrahydro-2-furanylmethyl)-N-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7249832
• LogD (pH = 7.4): 2.7249835
• Log P: 2.7249835
• Molar Refractivity: 100.6592 cm^3
• Polarizability: 32.686718 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: 1.87
• LOG S: -3.97
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5