N-methyl-3-(N-methylmethanesulfonamido)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase ID: 521037
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: S(=O)(=O)(N(CCC(=O)N(Cc1cn(nc1)c1ccccc1)C)C)C
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-18(16(21)9-10-19(2)24(3,22)23)12-14-11-17-20(13-14)15-7-5-4-6-8-15/h4-8,11,13H,9-10,12H2,1-3H3
• InChIKey: OKJJUBNIZCNOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(N-methylmethanesulfonamido)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC Traditional name: N-methyl-3-(N-methylmethanesulfonamido)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
• Synonyms: N~1~,N~3~-dimethyl-N~3~-(methylsulfonyl)-N~1~-[(1-phenyl-1H-pyrazol-4-yl)methyl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.07776844
• LogD (pH = 7.4): 0.07779941
• Log P: 0.077799805
• Molar Refractivity: 93.2342 cm^3
• Polarizability: 36.82525 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.85
• LOG S: -2.48
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 6