N-[2-(tert-butylsulfanyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 768328
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCSC(C)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)O)NCCSC(C)(C)C
• InChI: InChI=1S/C16H21N3O2S/c1-16(2,3)22-9-8-17-15(21)14-10-13(18-19-14)11-4-6-12(20)7-5-11/h4-7,10,20H,8-9H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: SXRGJABBPXITFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(tert-butylsulfanyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(tert-butylsulfanyl)ethyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(tert-butylthio)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.149764
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5361342
• LogD (pH = 7.4): 2.5286827
• Log P: 2.5362525
• Molar Refractivity: 91.4222 cm^3
• Polarizability: 35.637974 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.65
• LOG S: -2.36
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6