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

• ChemBase ID: 510481
• Molecular Formular: C20H28N6O3
• Molecular Mass: 400.47472
• Monoisotopic Mass: 400.22228879
• SMILES: c1(n(ncc1)C1CCN(C(=O)NC(C)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)NC(C)C
• InChI: InChI=1S/C20H28N6O3/c1-14(2)22-20(28)25-12-9-15(10-13-25)26-18(8-11-21-26)24-19(27)23-16-6-4-5-7-17(16)29-3/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H,22,28)(H2,23,24,27)
• InChIKey: PNQDAXGIDPPMJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721186
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3952862
• LogD (pH = 7.4): 1.3951513
• Log P: 1.3953489
• Molar Refractivity: 123.1358 cm^3
• Polarizability: 41.640175 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: 1.68
• LOG S: -5.91
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 3