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

• ChemBase ID: 649022
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)cn(nc1)C(C)C
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C21H24FN5O/c1-14(2)27-13-17(11-24-27)21(28)26-8-6-15(7-9-26)20-19(12-23-25-20)16-4-3-5-18(22)10-16/h3-5,10-15H,6-9H2,1-2H3,(H,23,25)
• InChIKey: NUYAYDMYCCBICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6797514
• LogD (pH = 7.4): 2.6798282
• Log P: 2.6798291
• Molar Refractivity: 118.7807 cm^3
• Polarizability: 40.900112 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: 2.31
• LOG S: -3.95
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4