N-(butan-2-yl)-4-(5-{[(3-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidine-1-carboxamide

• ChemBase ID: 335748
• Molecular Formular: C20H27FN6O2
• Molecular Mass: 402.4657832
• Monoisotopic Mass: 402.21795235
• SMILES: c1(n(ncc1)C1CCN(C(=O)NC(CC)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CCC(NC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F)C
• InChI: InChI=1S/C20H27FN6O2/c1-3-14(2)23-20(29)26-11-8-17(9-12-26)27-18(7-10-22-27)25-19(28)24-16-6-4-5-15(21)13-16/h4-7,10,13-14,17H,3,8-9,11-12H2,1-2H3,(H,23,29)(H2,24,25,28)
• InChIKey: CFXIROJKDUMUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-4-(5-{[(3-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-(5-{[(3-fluorophenyl)carbamoyl]amino}pyrazol-1-yl)-N-(sec-butyl)piperidine-1-carboxamide
• Synonyms: N-(sec-butyl)-4-[5-({[(3-fluorophenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.340879
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2181835
• LogD (pH = 7.4): 2.2181964
• Log P: 2.2182446
• Molar Refractivity: 121.413 cm^3
• Polarizability: 40.64879 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.37
• LOG S: -6.67
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 4