3-fluoro-N-{1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 407385
• Molecular Formular: C24H21FN6O2
• Molecular Mass: 444.4609432
• Monoisotopic Mass: 444.17100216
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc3nccnc3cc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C24H21FN6O2/c25-18-3-1-2-16(14-18)23(32)29-22-6-9-28-31(22)19-7-12-30(13-8-19)24(33)17-4-5-20-21(15-17)27-11-10-26-20/h1-6,9-11,14-15,19H,7-8,12-13H2,(H,29,32)
• InChIKey: DAFNLALBBKEVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-{1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 3-fluoro-N-{2-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 3-fluoro-N-{1-[1-(6-quinoxalinylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.07117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1586032
• LogD (pH = 7.4): 2.158689
• Log P: 2.1586912
• Molar Refractivity: 131.7498 cm^3
• Polarizability: 46.047478 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.25
• LOG S: -6.6
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4