2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide

• ChemBase ID: 687969
• Molecular Formular: C13H20N6OS
• Molecular Mass: 308.4025
• Monoisotopic Mass: 308.14193029
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCSc1[nH]nnc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H20N6OS/c1-9(2)12-14-4-6-19(12)10(3)13(20)15-5-7-21-11-8-16-18-17-11/h4,6,8-10H,5,7H2,1-3H3,(H,15,20)(H,16,17,18)
• InChIKey: CGWSCQANULESFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]propanamide
• Synonyms: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.669907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13702708
• LogD (pH = 7.4): 0.7391912
• Log P: 0.7211861
• Molar Refractivity: 83.1978 cm^3
• Polarizability: 31.624905 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -1.85
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7