4-chloro-N-[2-(ethanesulfonyl)ethyl]-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 785382
• Molecular Formular: C9H14ClN3O3S
• Molecular Mass: 279.74376
• Monoisotopic Mass: 279.04444
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C9H14ClN3O3S/c1-3-17(15,16)5-4-11-9(14)8-7(10)6-13(2)12-8/h6H,3-5H2,1-2H3,(H,11,14)
• InChIKey: PBPVQNPSOHWSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[2-(ethanesulfonyl)ethyl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 4-chloro-N-[2-(ethanesulfonyl)ethyl]-1-methylpyrazole-3-carboxamide
• Synonyms: 4-chloro-N-[2-(ethylsulfonyl)ethyl]-1-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.379624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34599382
• LogD (pH = 7.4): -0.3460334
• Log P: -0.34599307
• Molar Refractivity: 76.1023 cm^3
• Polarizability: 25.391216 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.21
• LOG S: -1.52
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 5