2-[1-(furan-3-ylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 588789
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccoc1)C(=O)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C21H24N4O3/c26-11-6-19-14-25(10-9-24(19)13-16-7-12-28-15-16)21(27)18-3-1-17(2-4-18)20-5-8-22-23-20/h1-5,7-8,12,15,19,26H,6,9-11,13-14H2,(H,22,23)
• InChIKey: DGNKEZSVCLLPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-2-yl]ethanol
• Synonyms: 2-{1-(3-furylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Polarizability: 41.67686 Å^3
• Polar Surface Area: 85.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.730309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77260196
• LogD (pH = 7.4): 1.7057517
• Log P: 1.7499609
• Molar Refractivity: 107.3854 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 85.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -2.34