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

• ChemBase ID: 546007
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN5O/c1-2-11-27-19(9-10-24-27)21(28)26-12-3-4-16(14-26)20-18(13-23-25-20)15-5-7-17(22)8-6-15/h5-10,13,16H,2-4,11-12,14H2,1H3,(H,23,25)
• InChIKey: VWWYWNIFTPNZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.52
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.8

JChem

• Molar Refractivity: 118.6646 cm^3
• Polarizability: 40.899036 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.369981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7472541
• LogD (pH = 7.4): 2.7473333
• Log P: 2.7473345