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

• ChemBase ID: 610891
• Molecular Formular: C20H20FN3OS
• Molecular Mass: 369.4557032
• Monoisotopic Mass: 369.1311115
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N(CCSc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)F)CCSc1ccccc1
• InChI: InChI=1S/C20H20FN3OS/c1-2-24(12-13-26-17-6-4-3-5-7-17)20(25)19-14-18(22-23-19)15-8-10-16(21)11-9-15/h3-11,14H,2,12-13H2,1H3,(H,22,23)
• InChIKey: FGPWPPBTGPVOGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.403421
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1981883
• LogD (pH = 7.4): 4.194079
• Log P: 4.1982617
• Molar Refractivity: 105.275 cm^3
• Polarizability: 40.576763 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 1
• Log P: 3.19
• LOG S: -4.62