3-[4-(3-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]phenol

• ChemBase ID: 738642
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(C(=O)N2CCN(c3cc(O)ccc3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(CC1)c1cccc(c1)O
• InChI: InChI=1S/C17H22N4O2/c1-2-4-13-11-16(19-18-13)17(23)21-9-7-20(8-10-21)14-5-3-6-15(22)12-14/h3,5-6,11-12,22H,2,4,7-10H2,1H3,(H,18,19)
• InChIKey: ILFPTZISCYRWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]phenol
• IUPAC Traditional name: 3-[4-(5-propyl-2H-pyrazole-3-carbonyl)piperazin-1-yl]phenol
• Synonyms: 3-{4-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.466854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2060359
• LogD (pH = 7.4): 2.2029066
• Log P: 2.2065725
• Molar Refractivity: 90.8436 cm^3
• Polarizability: 33.40806 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.29
• LOG S: -3.05
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4