4-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutanamide

• ChemBase ID: 687991
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCC(=O)N)CC1)c1c(C)cccc1
• Canonical SMILES: NC(=O)CCC(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C19H24N4O2/c1-13-4-2-3-5-15(13)16-12-21-22-19(16)14-8-10-23(11-9-14)18(25)7-6-17(20)24/h2-5,12,14H,6-11H2,1H3,(H2,20,24)(H,21,22)
• InChIKey: XAGCDFNONXXFJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutanamide
• IUPAC Traditional name: 4-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-4-oxobutanamide
• Synonyms: 4-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.346435
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.012985
• LogD (pH = 7.4): 1.0130504
• Log P: 1.0130513
• Molar Refractivity: 97.5797 cm^3
• Polarizability: 38.108124 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -3.09
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 5