N-[2-(2-methylpropanesulfonyl)ethyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 450502
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: S(=O)(=O)(CCNC(=O)c1cc(n2nccc2)ccc1)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C16H21N3O3S/c1-13(2)12-23(21,22)10-8-17-16(20)14-5-3-6-15(11-14)19-9-4-7-18-19/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,17,20)
• InChIKey: COGKLTZDEFGCGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methylpropanesulfonyl)ethyl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[2-(2-methylpropanesulfonyl)ethyl]-3-(pyrazol-1-yl)benzamide
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.157059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2095083
• LogD (pH = 7.4): 1.2095649
• Log P: 1.2095656
• Molar Refractivity: 90.1234 cm^3
• Polarizability: 35.469925 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.76
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 7