2-(2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 406419
• Molecular Formular: C15H22N6O3S
• Molecular Mass: 366.43858
• Monoisotopic Mass: 366.14740959
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C15H22N6O3S/c1-2-20-10-13(8-18-20)25(23,24)21-6-3-4-12(9-21)15-17-5-7-19(15)11-14(16)22/h5,7-8,10,12H,2-4,6,9,11H2,1H3,(H2,16,22)
• InChIKey: RABCFRVBXIUOBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-{2-[1-(1-ethylpyrazol-4-ylsulfonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945267
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4928833
• LogD (pH = 7.4): -0.88836956
• Log P: -0.86378217
• Molar Refractivity: 103.5025 cm^3
• Polarizability: 35.911945 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: -0.71
• LOG S: -2.58
• Polar Surface Area: 116.11 Å^2
• Rotatable Bonds: 5