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

• ChemBase ID: 790332
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C18H24N4O3S/c1-25-18(24)15(10-12-26-2)19-17(23)16-13-22(21-20-16)11-6-9-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,19,23)
• InChIKey: FZXGQYIDUBWMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.779299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7821693
• LogD (pH = 7.4): 2.7821536
• Log P: 2.7821696
• Molar Refractivity: 113.3264 cm^3
• Polarizability: 38.97325 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -5.86
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 9