N-[1-(2-methanesulfonylethyl)piperidin-4-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 673474
• Molecular Formular: C16H28N4O3S
• Molecular Mass: 356.48352
• Monoisotopic Mass: 356.18821178
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC1CCN(CC1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C16H28N4O3S/c1-4-5-14-12-15(19(2)18-14)16(21)17-13-6-8-20(9-7-13)10-11-24(3,22)23/h12-13H,4-11H2,1-3H3,(H,17,21)
• InChIKey: MRCUVTWRUHKSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methanesulfonylethyl)piperidin-4-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(2-methanesulfonylethyl)piperidin-4-yl]-2-methyl-5-propylpyrazole-3-carboxamide
• Synonyms: 1-methyl-N-{1-[2-(methylsulfonyl)ethyl]-4-piperidinyl}-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.547594
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7236683
• LogD (pH = 7.4): -0.6812278
• Log P: -0.6216033
• Molar Refractivity: 106.1519 cm^3
• Polarizability: 36.93299 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.62
• LOG S: -2.58
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7