3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]propanamide

• ChemBase ID: 652985
• Molecular Formular: C16H28N4O3S
• Molecular Mass: 356.48352
• Monoisotopic Mass: 356.18821178
• SMILES: S(=O)(=O)(N1C(CCNC(=O)CCc2n[nH]c(c2C)C)CCCC1)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C16H28N4O3S/c1-12-13(2)18-19-15(12)7-8-16(21)17-10-9-14-6-4-5-11-20(14)24(3,22)23/h14H,4-11H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: JNBGRRZNWVBWFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]propanamide
• Synonyms: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.28437
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07381055
• LogD (pH = 7.4): 0.074046485
• Log P: 0.0740495
• Molar Refractivity: 94.7089 cm^3
• Polarizability: 36.76187 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: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.62
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6