3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase ID: 816751
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)cn(nc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C21H24FN5O/c1-14(2)27-13-17(10-24-27)21(28)26-9-3-4-16(12-26)20-19(11-23-25-20)15-5-7-18(22)8-6-15/h5-8,10-11,13-14,16H,3-4,9,12H2,1-2H3,(H,23,25)
• InChIKey: YTKDEMZGZGLVCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC Traditional name: 3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]-1-(1-isopropylpyrazole-4-carbonyl)piperidine
• Synonyms: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7213075
• LogD (pH = 7.4): 2.7213848
• Log P: 2.721386
• Molar Refractivity: 118.6819 cm^3
• Polarizability: 40.897278 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.88
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4