N-[2-(methylsulfamoyl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 477102
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: S(=O)(=O)(CCNC(=O)c1cc(Cn2nccc2)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C14H18N4O3S/c1-15-22(20,21)9-7-16-14(19)13-5-2-4-12(10-13)11-18-8-3-6-17-18/h2-6,8,10,15H,7,9,11H2,1H3,(H,16,19)
• InChIKey: JFICOGSTOJGYPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylsulfamoyl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[2-(methylsulfamoyl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-{2-[(methylamino)sulfonyl]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.692057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13113749
• LogD (pH = 7.4): -0.13103501
• Log P: -0.13101383
• Molar Refractivity: 94.6675 cm^3
• Polarizability: 32.21565 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.44
• LOG S: -2.48
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6