N-(4-{[4-(5-{[(3-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase ID: 558598
• Molecular Formular: C24H27FN6O2
• Molecular Mass: 450.5085832
• Monoisotopic Mass: 450.21795235
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(NC(=O)C)cc1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)NC(=O)C)Nc1cccc(c1)F
• InChI: InChI=1S/C24H27FN6O2/c1-17(32)27-20-7-5-18(6-8-20)16-30-13-10-22(11-14-30)31-23(9-12-26-31)29-24(33)28-21-4-2-3-19(25)15-21/h2-9,12,15,22H,10-11,13-14,16H2,1H3,(H,27,32)(H2,28,29,33)
• InChIKey: UCLFODXBNUGKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[4-(5-{[(3-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[4-(5-{[(3-fluorophenyl)carbamoyl]amino}pyrazol-1-yl)piperidin-1-yl]methyl}phenyl)acetamide
• Synonyms: N-[4-({4-[5-({[(3-fluorophenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]-1-piperidinyl}methyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341144
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.07829349
• LogD (pH = 7.4): 1.6786193
• Log P: 2.7674978
• Molar Refractivity: 139.3526 cm^3
• Polarizability: 46.809307 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.65
• LOG S: -6.32
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 6