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

• ChemBase ID: 550018
• Molecular Formular: C20H24ClN5
• Molecular Mass: 369.89106
• Monoisotopic Mass: 369.17202347
• SMILES: c1(c(nn(c1)C)C)CN1CC(c2c(c3ccc(cc3)Cl)cn[nH]2)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cn(nc1C)C
• InChI: InChI=1S/C20H24ClN5/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: OOKMUWRRFRJRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.394527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03217405
• LogD (pH = 7.4): 1.5467973
• Log P: 3.1841202
• Molar Refractivity: 118.3653 cm^3
• Polarizability: 41.640118 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: 3.27
• LOG S: -5.51
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4