1-[(2,6-difluorophenyl)methyl]-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole

• ChemBase ID: 604432
• Molecular Formular: C17H15F2N5OS
• Molecular Mass: 375.3957064
• Monoisotopic Mass: 375.09653757
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)nnn(c1)Cc1c(F)cccc1F
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C17H15F2N5OS/c18-12-3-1-4-13(19)11(12)9-23-10-14(21-22-23)17(25)24-7-2-5-15(24)16-20-6-8-26-16/h1,3-4,6,8,10,15H,2,5,7,9H2
• InChIKey: LBWXKRJTQVKVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3-triazole
• Synonyms: 1-(2,6-difluorobenzyl)-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7879708
• LogD (pH = 7.4): 2.7881339
• Log P: 2.7881358
• Molar Refractivity: 103.2979 cm^3
• Polarizability: 34.011204 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.6
• LOG S: -4.19
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4