3-(3-methylphenyl)-N-[(4-sulfamoylphenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 793729
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H18N4O3S/c1-12-3-2-4-14(9-12)17-16(11-21-22-17)18(23)20-10-13-5-7-15(8-6-13)26(19,24)25/h2-9,11H,10H2,1H3,(H,20,23)(H,21,22)(H2,19,24,25)
• InChIKey: ATGJMUCGYXWYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)-N-[(4-sulfamoylphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-methylphenyl)-N-[(4-sulfamoylphenyl)methyl]-1H-pyrazole-4-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.745686
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2286966
• LogD (pH = 7.4): 2.226875
• Log P: 2.2287471
• Molar Refractivity: 100.2964 cm^3
• Polarizability: 39.39109 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.64
• LOG S: -3.3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 5