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

• ChemBase ID: 383011
• Molecular Formular: C16H19ClN4O3S
• Molecular Mass: 382.86506
• Monoisotopic Mass: 382.08663917
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: COC(=O)C(NC(=O)c1nnn(c1)Cc1ccc(cc1)Cl)CCSC
• InChI: InChI=1S/C16H19ClN4O3S/c1-24-16(23)13(7-8-25-2)18-15(22)14-10-21(20-19-14)9-11-3-5-12(17)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,18,22)
• InChIKey: PADAUZXSGPIHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-({1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl}formamido)-4-(methylsulfanyl)butanoate
• Synonyms: methyl N-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}methioninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.770306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6529841
• LogD (pH = 7.4): 2.6529682
• Log P: 2.6529844
• Molar Refractivity: 108.7752 cm^3
• Polarizability: 37.29331 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -5.59
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 7