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

• ChemBase ID: 447010
• Molecular Formular: C16H15F3N6O
• Molecular Mass: 364.3251096
• Monoisotopic Mass: 364.12594379
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)Cc1ncc[nH]1
• InChI: InChI=1S/C16H15F3N6O/c1-24(10-14-20-5-6-21-14)15(26)13-9-25(23-22-13)8-11-3-2-4-12(7-11)16(17,18)19/h2-7,9H,8,10H2,1H3,(H,20,21)
• InChIKey: XDWOOYWDSXBNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3553245
• LogD (pH = 7.4): 1.9608572
• Log P: 1.9855639
• Molar Refractivity: 99.2989 cm^3
• Polarizability: 31.781454 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.27
• LOG S: -2.94
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6