N-{1-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

• ChemBase ID: 709482
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(N)(C)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C(N)(C)C
• InChI: InChI=1S/C19H24FN5O2/c1-19(2,21)18(27)24-10-7-15(8-11-24)25-16(6-9-22-25)23-17(26)13-4-3-5-14(20)12-13/h3-6,9,12,15H,7-8,10-11,21H2,1-2H3,(H,23,26)
• InChIKey: AYJYBFZDRAPFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide
• IUPAC Traditional name: N-{2-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]pyrazol-3-yl}-3-fluorobenzamide
• Synonyms: 3-fluoro-N-{1-[1-(2-methylalanyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7245339
• LogD (pH = 7.4): -0.19701464
• Log P: 1.0560844
• Molar Refractivity: 112.2538 cm^3
• Polarizability: 38.027664 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -3.16
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4