N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 491262
• Molecular Formular: C20H26FN3OS
• Molecular Mass: 375.5033432
• Monoisotopic Mass: 375.17806169
• SMILES: c1(C(=O)N(C2CCCCC2)CCSCC)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: CCSCCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)F)C1CCCCC1
• InChI: InChI=1S/C20H26FN3OS/c1-2-26-13-12-24(17-6-4-3-5-7-17)20(25)19-14-18(22-23-19)15-8-10-16(21)11-9-15/h8-11,14,17H,2-7,12-13H2,1H3,(H,22,23)
• InChIKey: JVAZWCSJZPZIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-5-(4-fluorophenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-cyclohexyl-N-[2-(ethylthio)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.399277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.515797
• LogD (pH = 7.4): 4.511648
• Log P: 4.5158706
• Molar Refractivity: 106.4132 cm^3
• Polarizability: 41.318893 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.63
• LOG S: -5.04
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7