3-fluoro-N-{1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 330236
• Molecular Formular: C23H24FN5O3
• Molecular Mass: 437.4667632
• Monoisotopic Mass: 437.18631787
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(n2c(NC(=O)c3cc(F)ccc3)ccn2)CC1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C23H24FN5O3/c24-16-5-3-4-15(14-16)22(30)26-20-8-11-25-29(20)17-9-12-28(13-10-17)23(31)21-18-6-1-2-7-19(18)32-27-21/h3-5,8,11,14,17H,1-2,6-7,9-10,12-13H2,(H,26,30)
• InChIKey: XYPWEJAKFNGARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-{1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 3-fluoro-N-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 3-fluoro-N-{1-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.07117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7995317
• LogD (pH = 7.4): 2.7996004
• Log P: 2.799602
• Molar Refractivity: 128.9411 cm^3
• Polarizability: 42.893005 Å^3
• Polar Surface Area: 93.26 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: 1.43
• LOG S: -6.84
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 4