3-{[(1-ethyl-1H-pyrazol-4-yl)methyl]sulfamoyl}-N-[(2S)-1-methoxypropan-2-yl]benzamide

• ChemBase ID: 557973
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@H](COC)C)ccc1)NCc1cn(nc1)CC
• Canonical SMILES: COC[C@@H](NC(=O)c1cccc(c1)S(=O)(=O)NCc1cnn(c1)CC)C
• InChI: InChI=1S/C17H24N4O4S/c1-4-21-11-14(9-18-21)10-19-26(23,24)16-7-5-6-15(8-16)17(22)20-13(2)12-25-3/h5-9,11,13,19H,4,10,12H2,1-3H3,(H,20,22)/t13-/m0/s1
• InChIKey: LMJHFOOFKLSBOV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-ethyl-1H-pyrazol-4-yl)methyl]sulfamoyl}-N-[(2S)-1-methoxypropan-2-yl]benzamide
• IUPAC Traditional name: 3-{[(1-ethylpyrazol-4-yl)methyl]sulfamoyl}-N-[(2S)-1-methoxypropan-2-yl]benzamide
• Synonyms: 3-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}sulfonyl)-N-[(1S)-2-methoxy-1-methylethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.869005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7559186
• LogD (pH = 7.4): 0.7547044
• Log P: 0.75600964
• Molar Refractivity: 110.8146 cm^3
• Polarizability: 38.399216 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.63
• LOG S: -2.51
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8