2-{5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 554074
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N1CCN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H24N4O3/c1-25-12-4-7-21-8-10-22(11-9-21)18(24)16-13-15(19-20-16)14-5-2-3-6-17(14)23/h2-3,5-6,13,23H,4,7-12H2,1H3,(H,19,20)
• InChIKey: MYQPEPRTHAOUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.811104
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.62618846
• LogD (pH = 7.4): 0.8524338
• Log P: 0.95627624
• Molar Refractivity: 97.1988 cm^3
• Polarizability: 37.754265 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: -0.65
• LOG S: -1.89