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

• ChemBase ID: 713123
• Molecular Formular: C24H28N6O3
• Molecular Mass: 448.51752
• Monoisotopic Mass: 448.22228879
• SMILES: c1(n(ncc1)C1CCN(C(=O)NCc2ccccc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H28N6O3/c1-33-21-10-6-5-9-20(21)27-23(31)28-22-11-14-26-30(22)19-12-15-29(16-13-19)24(32)25-17-18-7-3-2-4-8-18/h2-11,14,19H,12-13,15-17H2,1H3,(H,25,32)(H2,27,28,31)
• InChIKey: TXDGQWSTNIHYTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721181
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3463764
• LogD (pH = 7.4): 2.3462415
• Log P: 2.3464391
• Molar Refractivity: 138.581 cm^3
• Polarizability: 47.524704 Å^3
• Polar Surface Area: 100.52 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: 2.69
• LOG S: -6.97
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5