3-phenoxy-N-[1-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide

• ChemBase ID: 604937
• Molecular Formular: C24H32N6O2
• Molecular Mass: 436.54988
• Monoisotopic Mass: 436.25867429
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)C(C)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)C(C)C)CCOc1ccccc1
• InChI: InChI=1S/C24H32N6O2/c1-19(2)29-18-20(16-26-29)17-28-13-9-21(10-14-28)30-23(8-12-25-30)27-24(31)11-15-32-22-6-4-3-5-7-22/h3-8,12,16,18-19,21H,9-11,13-15,17H2,1-2H3,(H,27,31)
• InChIKey: KABZBMFTNGUWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxy-N-[1-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide
• IUPAC Traditional name: N-(2-{1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenoxypropanamide
• Synonyms: N-(1-{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469346
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10813149
• LogD (pH = 7.4): 1.8498441
• Log P: 2.4345458
• Molar Refractivity: 147.8737 cm^3
• Polarizability: 47.7429 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.4
• LOG S: -5.95
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 8