N-cyclohexyl-4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidine-1-carboxamide

• ChemBase ID: 677933
• Molecular Formular: C23H32N6O3
• Molecular Mass: 440.53858
• Monoisotopic Mass: 440.25358891
• SMILES: c1(n(ncc1)C1CCN(C(=O)NC2CCCCC2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C23H32N6O3/c1-32-20-10-6-5-9-19(20)26-22(30)27-21-11-14-24-29(21)18-12-15-28(16-13-18)23(31)25-17-7-3-2-4-8-17/h5-6,9-11,14,17-18H,2-4,7-8,12-13,15-16H2,1H3,(H,25,31)(H2,26,27,30)
• InChIKey: XAONZBQDTUUPAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-cyclohexyl-4-(5-{[(2-methoxyphenyl)carbamoyl]amino}pyrazol-1-yl)piperidine-1-carboxamide
• Synonyms: N-cyclohexyl-4-[5-({[(2-methoxyphenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.72119
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4211733
• LogD (pH = 7.4): 2.4210389
• Log P: 2.4212365
• Molar Refractivity: 134.9826 cm^3
• Polarizability: 46.42654 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.03
• LOG S: -6.88
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 4