N-[3-(pyridin-3-yl)propyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 446771
• Molecular Formular: C19H18F3N5O
• Molecular Mass: 389.3743296
• Monoisotopic Mass: 389.14634488
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCCCc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NCCCc1cccnc1
• InChI: InChI=1S/C19H18F3N5O/c20-19(21,22)16-8-2-1-7-15(16)12-27-13-17(25-26-27)18(28)24-10-4-6-14-5-3-9-23-11-14/h1-3,5,7-9,11,13H,4,6,10,12H2,(H,24,28)
• InChIKey: GZBNLZWPKDBCNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2302928
• LogD (pH = 7.4): 3.3213995
• Log P: 3.322749
• Molar Refractivity: 109.3195 cm^3
• Polarizability: 35.785934 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -5.75
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7