3-(4-hydroxyphenyl)-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 483231
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCCSc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)SCCCNC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C20H21N3O2S/c1-14-3-9-17(10-4-14)26-12-2-11-21-20(25)19-13-18(22-23-19)15-5-7-16(24)8-6-15/h3-10,13,24H,2,11-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: XROOSWRPQDPMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-hydroxyphenyl)-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-hydroxyphenyl)-N-{3-[(4-methylphenyl)thio]propyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.150115
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.9006805
• LogD (pH = 7.4): 3.893235
• Log P: 3.9007988
• Molar Refractivity: 107.1468 cm^3
• Polarizability: 41.46169 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.84
• LOG S: -3.73
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7