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

• ChemBase ID: 687749
• Molecular Formular: C18H22N6O2S
• Molecular Mass: 386.47128
• Monoisotopic Mass: 386.15249497
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: Cn1ncc(c1)S(=O)(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H22N6O2S/c1-22-14-17(11-21-22)27(25,26)24-9-2-3-16(13-24)18-20-8-10-23(18)12-15-4-6-19-7-5-15/h4-8,10-11,14,16H,2-3,9,12-13H2,1H3
• InChIKey: QXSKCFGEXCJIMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC Traditional name: 4-({2-[1-(1-methylpyrazol-4-ylsulfonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 4-[(2-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.30011052
• LogD (pH = 7.4): 0.5835311
• Log P: 0.6151699
• Molar Refractivity: 113.3028 cm^3
• Polarizability: 39.561165 Å^3
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.35
• LOG S: -2.33
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 4