N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 541246
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)NCC1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: O=C(c1nn(c(c1)c1ccccc1)C)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-21-17(15-8-4-3-5-9-15)11-16(20-21)18(23)19-12-14-7-6-10-22(13-14)26(2,24)25/h3-5,8-9,11,14H,6-7,10,12-13H2,1-2H3,(H,19,23)
• InChIKey: MMKKEJZZEIDHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-5-phenylpyrazole-3-carboxamide
• Synonyms: 1-methyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-5-phenyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.258148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6793945
• LogD (pH = 7.4): 0.67939574
• Log P: 0.6793958
• Molar Refractivity: 111.6207 cm^3
• Polarizability: 40.158264 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.67
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4