N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]pent-4-enamide

• ChemBase ID: 454475
• Molecular Formular: C16H27N5O2S
• Molecular Mass: 353.48288
• Monoisotopic Mass: 353.18854613
• SMILES: n1(c(nnc1CCNC(=O)CCC=C)SCCN1CCOCC1)C
• Canonical SMILES: C=CCCC(=O)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C16H27N5O2S/c1-3-4-5-15(22)17-7-6-14-18-19-16(20(14)2)24-13-10-21-8-11-23-12-9-21/h3H,1,4-13H2,2H3,(H,17,22)
• InChIKey: UTPLEEHRJJVURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]pent-4-enamide
• IUPAC Traditional name: N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]pent-4-enamide
• Synonyms: N-[2-(4-methyl-5-{[2-(4-morpholinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.340895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23749548
• LogD (pH = 7.4): 0.48687628
• Log P: 0.5114054
• Molar Refractivity: 99.4713 cm^3
• Polarizability: 37.511726 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.95
• LOG S: -2.67
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 10