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

• ChemBase ID: 830189
• Molecular Formular: C16H20ClN5O2
• Molecular Mass: 349.8153
• Monoisotopic Mass: 349.13055259
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C16H20ClN5O2/c1-10(2)7-13(15(18)23)19-16(24)14-9-22(21-20-14)8-11-5-3-4-6-12(11)17/h3-6,9-10,13H,7-8H2,1-2H3,(H2,18,23)(H,19,24)/t13-/m0/s1
• InChIKey: JSHUHIRRFKQEPY-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.783679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3028293
• LogD (pH = 7.4): 2.3028138
• Log P: 2.3028295
• Molar Refractivity: 102.4132 cm^3
• Polarizability: 34.656414 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: 1.84
• LOG S: -3.09
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 6