N-[2-(1H-pyrazol-1-yl)ethyl]-3-[(1,3-thiazol-2-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 316117
• Molecular Formular: C16H17N5O3S2
• Molecular Mass: 391.46788
• Monoisotopic Mass: 391.07728143
• SMILES: S(=O)(=O)(NCc1nccs1)c1cc(C(=O)NCCn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1nccs1)NCCn1cccn1
• InChI: InChI=1S/C16H17N5O3S2/c22-16(18-6-9-21-8-2-5-19-21)13-3-1-4-14(11-13)26(23,24)20-12-15-17-7-10-25-15/h1-5,7-8,10-11,20H,6,9,12H2,(H,18,22)
• InChIKey: ZDZWLSQKGSSWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-pyrazol-1-yl)ethyl]-3-[(1,3-thiazol-2-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[2-(pyrazol-1-yl)ethyl]-3-[(1,3-thiazol-2-ylmethyl)sulfamoyl]benzamide
• Synonyms: N-[2-(1H-pyrazol-1-yl)ethyl]-3-{[(1,3-thiazol-2-ylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.862013
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.562945
• LogD (pH = 7.4): 0.5619528
• Log P: 0.5632823
• Molar Refractivity: 109.2281 cm^3
• Polarizability: 37.839703 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -3.16
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 7