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

• ChemBase ID: 401260
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: S(=O)(=O)(N(C(C(=O)NCc1c([nH]nc1C)C)C)c1ccccc1)C
• Canonical SMILES: O=C(C(N(S(=O)(=O)C)c1ccccc1)C)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H22N4O3S/c1-11-15(12(2)19-18-11)10-17-16(21)13(3)20(24(4,22)23)14-8-6-5-7-9-14/h5-9,13H,10H2,1-4H3,(H,17,21)(H,18,19)
• InChIKey: MHJOBNKRNLRPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(N-phenylmethanesulfonamido)propanamide
• IUPAC Traditional name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(N-phenylmethanesulfonamido)propanamide
• Synonyms: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(methylsulfonyl)(phenyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.570194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39030313
• LogD (pH = 7.4): 0.39309493
• Log P: 0.39313066
• Molar Refractivity: 92.9765 cm^3
• Polarizability: 36.007812 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.68
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5