1-(furan-2-carbonyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

• ChemBase ID: 826368
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: C(=O)(N1CCN(C(=O)c2ccc(c3n[nH]cc3)cc2)CC1)c1occc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H18N4O3/c24-18(15-5-3-14(4-6-15)16-7-8-20-21-16)22-9-11-23(12-10-22)19(25)17-2-1-13-26-17/h1-8,13H,9-12H2,(H,20,21)
• InChIKey: TVHBNBOAKKRASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-(furan-2-carbonyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• Synonyms: 1-(2-furoyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5967844
• LogD (pH = 7.4): 1.596931
• Log P: 1.5969329
• Molar Refractivity: 96.7641 cm^3
• Polarizability: 36.857834 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -3.33
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 3