2-(2-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 546352
• Molecular Formular: C16H24N6O3S
• Molecular Mass: 380.46516
• Monoisotopic Mass: 380.16305966
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C16H24N6O3S/c1-3-22-12(2)14(10-19-22)26(24,25)21-7-4-13(5-8-21)16-18-6-9-20(16)11-15(17)23/h6,9-10,13H,3-5,7-8,11H2,1-2H3,(H2,17,23)
• InChIKey: NMZMRNMHSNSDTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-{2-[1-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.129565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4637203
• LogD (pH = 7.4): -0.84624684
• Log P: -0.8201283
• Molar Refractivity: 108.8062 cm^3
• Polarizability: 37.665516 Å^3
• Polar Surface Area: 116.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.31
• LOG S: -3.02
• Polar Surface Area: 116.11 Å^2
• Rotatable Bonds: 5