1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 677549
• Molecular Formular: C20H24FN5
• Molecular Mass: 353.4364632
• Monoisotopic Mass: 353.20157401
• SMILES: c1(c(nn(c1)C)C)CN1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cn(nc1C)C
• InChI: InChI=1S/C20H24FN5/c1-14-17(11-25(2)24-14)13-26-9-3-4-16(12-26)20-19(10-22-23-20)15-5-7-18(21)8-6-15/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3,(H,22,23)
• InChIKey: JSEONQZWIWDTOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4452715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48855758
• LogD (pH = 7.4): 1.095323
• Log P: 2.7227774
• Molar Refractivity: 113.7769 cm^3
• Polarizability: 39.42039 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -5.13
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4