N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[(1,2-oxazol-5-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 757024
• Molecular Formular: C16H17N5O4S
• Molecular Mass: 375.40228
• Monoisotopic Mass: 375.10012505
• SMILES: S(=O)(=O)(NCc1oncc1)c1cc(C(=O)NCc2cn(nc2)C)ccc1
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)NCc1ccno1
• InChI: InChI=1S/C16H17N5O4S/c1-21-11-12(9-18-21)8-17-16(22)13-3-2-4-15(7-13)26(23,24)20-10-14-5-6-19-25-14/h2-7,9,11,20H,8,10H2,1H3,(H,17,22)
• InChIKey: UQRQLEPIBKZLNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[(1,2-oxazol-5-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[(1-methylpyrazol-4-yl)methyl]-3-[(1,2-oxazol-5-ylmethyl)sulfamoyl]benzamide
• Synonyms: 3-{[(isoxazol-5-ylmethyl)amino]sulfonyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.862591
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.038524035
• LogD (pH = 7.4): 0.03729715
• Log P: 0.038621828
• Molar Refractivity: 106.5358 cm^3
• Polarizability: 35.97877 Å^3
• Polar Surface Area: 119.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.31
• LOG S: -2.98
• Polar Surface Area: 119.12 Å^2
• Rotatable Bonds: 6