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

• ChemBase ID: 457726
• Molecular Formular: C16H28N4O3S
• Molecular Mass: 356.48352
• Monoisotopic Mass: 356.18821178
• SMILES: c1(C(=O)NC2CCN(CCS(=O)(=O)C)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC1CCN(CC1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C16H28N4O3S/c1-4-7-20-12-15(13(2)18-20)16(21)17-14-5-8-19(9-6-14)10-11-24(3,22)23/h12,14H,4-11H2,1-3H3,(H,17,21)
• InChIKey: GEIIKVXGRSMEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.602186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8572738
• LogD (pH = 7.4): -0.86007494
• Log P: -0.8073786
• Molar Refractivity: 106.3191 cm^3
• Polarizability: 36.93181 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: 0.0
• LOG S: -3.11
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7