N-benzyl-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 640815
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)NCc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]cc1)NCc1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c23-18(19-12-14-5-2-1-3-6-14)15-7-4-8-17(11-15)26(24,25)21-13-16-9-10-20-22-16/h1-11,21H,12-13H2,(H,19,23)(H,20,22)
• InChIKey: ZNSZRJKAFCOLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-benzyl-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide
• Synonyms: N-benzyl-3-{[(1H-pyrazol-3-ylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.864189
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7117975
• LogD (pH = 7.4): 1.7105516
• Log P: 1.7118711
• Molar Refractivity: 99.4781 cm^3
• Polarizability: 38.127674 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.98
• LOG S: -3.59
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6