methyl (2S)-2-({1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)-3-(1H-imidazol-4-yl)propanoate

• ChemBase ID: 734352
• Molecular Formular: C17H17FN6O3
• Molecular Mass: 372.3536832
• Monoisotopic Mass: 372.13461665
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N[C@H](C(=O)OC)Cc1nc[nH]c1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1nnn(c1)Cc1ccccc1F)Cc1c[nH]cn1
• InChI: InChI=1S/C17H17FN6O3/c1-27-17(26)14(6-12-7-19-10-20-12)21-16(25)15-9-24(23-22-15)8-11-4-2-3-5-13(11)18/h2-5,7,9-10,14H,6,8H2,1H3,(H,19,20)(H,21,25)/t14-/m0/s1
• InChIKey: FBIBXUSTMBBASI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)-3-(1H-imidazol-4-yl)propanoate
• IUPAC Traditional name: methyl (2S)-2-({1-[(2-fluorophenyl)methyl]-1,2,3-triazol-4-yl}formamido)-3-(1H-imidazol-4-yl)propanoate
• Synonyms: methyl N-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-L-histidinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.745956
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3259429
• LogD (pH = 7.4): 1.0576944
• Log P: 1.1078931
• Molar Refractivity: 104.0941 cm^3
• Polarizability: 34.829903 Å^3
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.35
• LOG S: -2.93
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 8