1-[(2,6-difluorophenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 474975
• Molecular Formular: C17H17F2N5OS
• Molecular Mass: 377.4115864
• Monoisotopic Mass: 377.11218763
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCCCc1scnc1C
• InChI: InChI=1S/C17H17F2N5OS/c1-11-16(26-10-21-11)6-3-7-20-17(25)15-9-24(23-22-15)8-12-13(18)4-2-5-14(12)19/h2,4-5,9-10H,3,6-8H2,1H3,(H,20,25)
• InChIKey: DLRPOPCYJZTFGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2,6-difluorobenzyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.72246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8702426
• LogD (pH = 7.4): 2.8705566
• Log P: 2.870579
• Molar Refractivity: 105.6735 cm^3
• Polarizability: 34.634876 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -5.43
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7