N-[1-(1-methanesulfonylpiperidin-4-yl)-1H-pyrazol-5-yl]-3-phenylpropanamide

• ChemBase ID: 851821
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(N1CCC(n2c(NC(=O)CCc3ccccc3)ccn2)CC1)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)S(=O)(=O)C)CCc1ccccc1
• InChI: InChI=1S/C18H24N4O3S/c1-26(24,25)21-13-10-16(11-14-21)22-17(9-12-19-22)20-18(23)8-7-15-5-3-2-4-6-15/h2-6,9,12,16H,7-8,10-11,13-14H2,1H3,(H,20,23)
• InChIKey: DLHGPUZJFWISKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methanesulfonylpiperidin-4-yl)-1H-pyrazol-5-yl]-3-phenylpropanamide
• IUPAC Traditional name: N-[2-(1-methanesulfonylpiperidin-4-yl)pyrazol-3-yl]-3-phenylpropanamide
• Synonyms: N-{1-[1-(methylsulfonyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7556804
• LogD (pH = 7.4): 0.75575376
• Log P: 0.755755
• Molar Refractivity: 111.7239 cm^3
• Polarizability: 39.112232 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.04
• LOG S: -5.29
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5