N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 549476
• Molecular Formular: C18H18F3N5OS
• Molecular Mass: 409.4286296
• Monoisotopic Mass: 409.11841588
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NCCCc1scnc1C
• InChI: InChI=1S/C18H18F3N5OS/c1-12-16(28-11-23-12)7-4-8-22-17(27)15-10-26(25-24-15)9-13-5-2-3-6-14(13)18(19,20)21/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,22,27)
• InChIKey: FGZGWJZHLZBYQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.462687
• LogD (pH = 7.4): 3.4630013
• Log P: 3.4630237
• Molar Refractivity: 111.2144 cm^3
• Polarizability: 36.33621 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: 2.64
• LOG S: -6.15
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7