1-(furan-2-carbonyl)-4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase ID: 745611
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C24H24N4O3/c1-30-21-7-6-17-13-19(5-4-18(17)14-21)23-20(15-25-26-23)16-27-8-10-28(11-9-27)24(29)22-3-2-12-31-22/h2-7,12-15H,8-11,16H2,1H3,(H,25,26)
• InChIKey: WALQCWWHWZGNGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC Traditional name: 1-(furan-2-carbonyl)-4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperazine
• Synonyms: 1-(2-furoyl)-4-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9866685
• LogD (pH = 7.4): 3.0147939
• Log P: 3.0721428
• Molar Refractivity: 119.3484 cm^3
• Polarizability: 47.42019 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.22
• LOG S: -3.63
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4