3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 775289
• Molecular Formular: C20H28FN5O
• Molecular Mass: 373.4676232
• Monoisotopic Mass: 373.22778876
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCCC(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCC(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H28FN5O/c1-15(2)25-9-11-26(12-10-25)19(27)7-8-22-13-17-14-23-24-20(17)16-3-5-18(21)6-4-16/h3-6,14-15,22H,7-13H2,1-2H3,(H,23,24)
• InChIKey: YFPPBPQJAHECSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-1-(4-isopropylpiperazin-1-yl)propan-1-one
• Synonyms: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4-isopropylpiperazin-1-yl)-3-oxopropan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1451755
• LogD (pH = 7.4): 0.009749522
• Log P: 1.9874644
• Molar Refractivity: 105.5911 cm^3
• Polarizability: 41.51688 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -4.37
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 7