1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(oxolane-2-carbonyl)piperazine

• ChemBase ID: 667484
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H23FN4O2/c20-16-5-3-14(4-6-16)18-15(12-21-22-18)13-23-7-9-24(10-8-23)19(25)17-2-1-11-26-17/h3-6,12,17H,1-2,7-11,13H2,(H,21,22)
• InChIKey: NEUQQNIBWABYCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(oxolane-2-carbonyl)piperazine
• IUPAC Traditional name: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(oxolane-2-carbonyl)piperazine
• Synonyms: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(tetrahydrofuran-2-ylcarbonyl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -3.92
• Polar Surface Area: 61.46 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.50137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77104974
• LogD (pH = 7.4): 1.8469299
• Log P: 1.9122503
• Molar Refractivity: 97.3297 cm^3
• Polarizability: 38.120174 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4