(2S)-2-({1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)-4-methylpentanamide

• ChemBase ID: 679497
• Molecular Formular: C16H19F2N5O2
• Molecular Mass: 351.3511664
• Monoisotopic Mass: 351.15068131
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1nnn(c1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C16H19F2N5O2/c1-9(2)6-13(15(19)24)20-16(25)14-8-23(22-21-14)7-10-11(17)4-3-5-12(10)18/h3-5,8-9,13H,6-7H2,1-2H3,(H2,19,24)(H,20,25)/t13-/m0/s1
• InChIKey: YEHPELDBDQAPHX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-({1-[(2,6-difluorophenyl)methyl]-1,2,3-triazol-4-yl}formamido)-4-methylpentanamide
• Synonyms: N~2~-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.782979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9841884
• LogD (pH = 7.4): 1.9841729
• Log P: 1.9841888
• Molar Refractivity: 98.0412 cm^3
• Polarizability: 32.251446 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -3.12
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 6