N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-{[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}benzamide

• ChemBase ID: 653081
• Molecular Formular: C16H18N6O4S
• Molecular Mass: 390.41692
• Monoisotopic Mass: 390.11102409
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc(on2)C)ccc1)NCc1cn(nc1)C
• Canonical SMILES: Cc1onc(n1)CNC(=O)c1cccc(c1)S(=O)(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C16H18N6O4S/c1-11-20-15(21-26-11)9-17-16(23)13-4-3-5-14(6-13)27(24,25)19-8-12-7-18-22(2)10-12/h3-7,10,19H,8-9H2,1-2H3,(H,17,23)
• InChIKey: XSQFRTSWIUKFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.868777
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.185559
• LogD (pH = 7.4): 0.18430838
• Log P: 0.18565552
• Molar Refractivity: 109.7838 cm^3
• Polarizability: 36.908943 Å^3
• Polar Surface Area: 132.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.57
• LOG S: -2.87
• Polar Surface Area: 132.01 Å^2
• Rotatable Bonds: 6