1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine

• ChemBase ID: 415096
• Molecular Formular: C21H24F3N5
• Molecular Mass: 403.4439696
• Monoisotopic Mass: 403.19838045
• SMILES: c1(c(nn(c1)C)C)CN1CCC(c2c(c3cc(C(F)(F)F)ccc3)cn[nH]2)CC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H24F3N5/c1-14-17(12-28(2)27-14)13-29-8-6-15(7-9-29)20-19(11-25-26-20)16-4-3-5-18(10-16)21(22,23)24/h3-5,10-12,15H,6-9,13H2,1-2H3,(H,25,26)
• InChIKey: WRXSUJSCCFJSCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine
• IUPAC Traditional name: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]-2H-pyrazol-3-yl}piperidine
• Synonyms: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.412334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41583008
• LogD (pH = 7.4): 2.1314135
• Log P: 3.4163673
• Molar Refractivity: 119.633 cm^3
• Polarizability: 40.709915 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -6.44
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4