2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(morpholin-4-yl)butyl]acetamide

• ChemBase ID: 728750
• Molecular Formular: C14H25N5O2S
• Molecular Mass: 327.4456
• Monoisotopic Mass: 327.17289607
• SMILES: n1c([nH]nc1CC)SCC(=O)NCC(N1CCOCC1)CC
• Canonical SMILES: CCC(N1CCOCC1)CNC(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C14H25N5O2S/c1-3-11(19-5-7-21-8-6-19)9-15-13(20)10-22-14-16-12(4-2)17-18-14/h11H,3-10H2,1-2H3,(H,15,20)(H,16,17,18)
• InChIKey: IWSQEOODHLFTIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(morpholin-4-yl)butyl]acetamide
• IUPAC Traditional name: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(morpholin-4-yl)butyl]acetamide
• Synonyms: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-(2-morpholin-4-ylbutyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.251488
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49863812
• LogD (pH = 7.4): 1.2888712
• Log P: 1.2740525
• Molar Refractivity: 89.3905 cm^3
• Polarizability: 34.079014 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.67
• LOG S: -3.02
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 8