2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide

• ChemBase ID: 479293
• Molecular Formular: C15H26N4O3S
• Molecular Mass: 342.45694
• Monoisotopic Mass: 342.17256171
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C(n1c(ncc1)C(C)C)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H26N4O3S/c1-12(2)14-16-6-10-19(14)13(3)15(20)17-7-11-23(21,22)18-8-4-5-9-18/h6,10,12-13H,4-5,7-9,11H2,1-3H3,(H,17,20)
• InChIKey: GRTFRYCHINXOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide
• Synonyms: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.036771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7436165
• LogD (pH = 7.4): 0.07445863
• Log P: 0.20708407
• Molar Refractivity: 88.4051 cm^3
• Polarizability: 35.011005 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.74
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6