3-(1-butyl-1H-imidazol-2-yl)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

• ChemBase ID: 694931
• Molecular Formular: C17H27N5O2S
• Molecular Mass: 365.49358
• Monoisotopic Mass: 365.18854613
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)S(=O)(=O)c1cnn(c1)CC
• InChI: InChI=1S/C17H27N5O2S/c1-3-5-9-20-11-8-18-17(20)15-7-6-10-22(13-15)25(23,24)16-12-19-21(4-2)14-16/h8,11-12,14-15H,3-7,9-10,13H2,1-2H3
• InChIKey: QOUGZSVHOQBWBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-imidazol-2-yl)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
• IUPAC Traditional name: 3-(1-butylimidazol-2-yl)-1-(1-ethylpyrazol-4-ylsulfonyl)piperidine
• Synonyms: 3-(1-butyl-1H-imidazol-2-yl)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1217133
• LogD (pH = 7.4): 1.7602042
• Log P: 1.7890762
• Molar Refractivity: 109.4693 cm^3
• Polarizability: 38.22487 Å^3
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -3.73
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 6