N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 818633
• Molecular Formular: C17H20N6O3S
• Molecular Mass: 388.4441
• Monoisotopic Mass: 388.13175953
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)NCc2cn(nc2)CC)ccc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)NCc1n[nH]cc1
• InChI: InChI=1S/C17H20N6O3S/c1-2-23-12-13(10-20-23)9-18-17(24)14-4-3-5-16(8-14)27(25,26)21-11-15-6-7-19-22-15/h3-8,10,12,21H,2,9,11H2,1H3,(H,18,24)(H,19,22)
• InChIKey: OHBKWPWVBAYTRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.864175
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.49638999
• LogD (pH = 7.4): 0.4952186
• Log P: 0.49653915
• Molar Refractivity: 113.1301 cm^3
• Polarizability: 38.591682 Å^3
• Polar Surface Area: 121.77 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: 0.46
• LOG S: -2.42
• Polar Surface Area: 121.77 Å^2
• Rotatable Bonds: 7