2-phenyl-N-[1-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 506926
• Molecular Formular: C23H30N6O
• Molecular Mass: 406.5239
• Monoisotopic Mass: 406.24810961
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)C(C)C)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H30N6O/c1-18(2)28-17-20(15-25-28)16-27-12-9-21(10-13-27)29-22(8-11-24-29)26-23(30)14-19-6-4-3-5-7-19/h3-8,11,15,17-18,21H,9-10,12-14,16H2,1-2H3,(H,26,30)
• InChIKey: GAHFGFCCMUMECC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.02
• LOG S: -5.96
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.18862103
• LogD (pH = 7.4): 1.9303199
• Log P: 2.5149693
• Molar Refractivity: 141.9341 cm^3
• Polarizability: 45.22016 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.409968
• H Acceptors: 4