4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(N-methylmethanesulfonamido)ethyl]benzamide

• ChemBase ID: 329132
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: S(=O)(=O)(N(CCNC(=O)c1ccc(Cn2nc(cc2C)C)cc1)C)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-13-11-14(2)21(19-13)12-15-5-7-16(8-6-15)17(22)18-9-10-20(3)25(4,23)24/h5-8,11H,9-10,12H2,1-4H3,(H,18,22)
• InChIKey: TXZUGMPSQCQJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(N-methylmethanesulfonamido)ethyl]benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(N-methylmethanesulfonamido)ethyl]benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{2-[methyl(methylsulfonyl)amino]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26863647
• LogD (pH = 7.4): 0.27136955
• Log P: 0.2714045
• Molar Refractivity: 109.1816 cm^3
• Polarizability: 37.559494 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -2.93
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6