3-(1-butyl-1H-imidazol-2-yl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase ID: 500208
• Molecular Formular: C17H22F3N5O
• Molecular Mass: 369.3846896
• Monoisotopic Mass: 369.17764501
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3N5O/c1-2-3-7-24-9-6-21-15(24)12-5-4-8-25(11-12)16(26)13-10-14(23-22-13)17(18,19)20/h6,9-10,12H,2-5,7-8,11H2,1H3,(H,22,23)
• InChIKey: WKODQRNCEXNPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-imidazol-2-yl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC Traditional name: 3-(1-butylimidazol-2-yl)-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidine
• Synonyms: 3-(1-butyl-1H-imidazol-2-yl)-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3427105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0685563
• LogD (pH = 7.4): 2.6618927
• Log P: 2.7369015
• Molar Refractivity: 91.9044 cm^3
• Polarizability: 33.345432 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -3.23
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6