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

• ChemBase ID: 591700
• Molecular Formular: C21H24F3N5
• Molecular Mass: 403.4439696
• Monoisotopic Mass: 403.19838045
• SMILES: c1(c(n(nc1)C)C)CN1CCC(c2c(c3cc(C(F)(F)F)ccc3)cn[nH]2)CC1
• Canonical SMILES: Cn1ncc(c1C)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N5/c1-14-17(11-26-28(14)2)13-29-8-6-15(7-9-29)20-19(12-25-27-20)16-4-3-5-18(10-16)21(22,23)24/h3-5,10-12,15H,6-9,13H2,1-2H3,(H,25,27)
• InChIKey: YLHNDZHZQVGFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine
• IUPAC Traditional name: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]-2H-pyrazol-3-yl}piperidine
• Synonyms: 1-[(1,5-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): 0.46204662
• LogD (pH = 7.4): 2.168792
• Log P: 3.4845583
• Molar Refractivity: 120.1912 cm^3
• Polarizability: 40.71132 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: -6.45
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4