3-({[1-(hydroxymethyl)cyclopropyl]methyl}sulfamoyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 462822
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cn(nc2)C)ccc1)NCC1(CC1)CO
• Canonical SMILES: OCC1(CC1)CNS(=O)(=O)c1cccc(c1)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C17H22N4O4S/c1-21-10-13(9-19-21)8-18-16(23)14-3-2-4-15(7-14)26(24,25)20-11-17(12-22)5-6-17/h2-4,7,9-10,20,22H,5-6,8,11-12H2,1H3,(H,18,23)
• InChIKey: MXTDBRZWRCRAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(hydroxymethyl)cyclopropyl]methyl}sulfamoyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-({[1-(hydroxymethyl)cyclopropyl]methyl}sulfamoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• Synonyms: 3-[({[1-(hydroxymethyl)cyclopropyl]methyl}amino)sulfonyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.881853
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.09268758
• LogD (pH = 7.4): -0.0938582
• Log P: -0.092590846
• Molar Refractivity: 108.7185 cm^3
• Polarizability: 37.615788 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.22
• LOG S: -3.08
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 7