5-cyclopropyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 401528
• Molecular Formular: C16H18FN3O3S
• Molecular Mass: 351.3958232
• Monoisotopic Mass: 351.10529067
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNC(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C16H18FN3O3S/c1-10-14(15(20-19-10)11-2-3-11)16(21)18-8-9-24(22,23)13-6-4-12(17)5-7-13/h4-7,11H,2-3,8-9H2,1H3,(H,18,21)(H,19,20)
• InChIKey: JVJLEEFZDWAKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclopropyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-methyl-2H-pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-3-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.995698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0428619
• LogD (pH = 7.4): 1.0432538
• Log P: 1.0433675
• Molar Refractivity: 88.4675 cm^3
• Polarizability: 33.64686 Å^3
• Polar Surface Area: 91.92 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: 2.03
• LOG S: -3.5
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 6