N-[1-(2-methanesulfonylethyl)piperidin-4-yl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 749373
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: c1(C(=O)NC2CCN(CCS(=O)(=O)C)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NC1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-26(24,25)12-11-22-9-7-15(8-10-22)20-18(23)16-13-19-21-17(16)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,19,21)(H,20,23)
• InChIKey: LMVAESQWNIXJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methanesulfonylethyl)piperidin-4-yl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[1-(2-methanesulfonylethyl)piperidin-4-yl]-3-phenyl-1H-pyrazole-4-carboxamide
• Synonyms: N-{1-[2-(methylsulfonyl)ethyl]-4-piperidinyl}-3-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.930402
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9509893
• LogD (pH = 7.4): 0.0384214
• Log P: 0.091320515
• Molar Refractivity: 102.0032 cm^3
• Polarizability: 40.628716 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.23
• LOG S: -3.45
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6