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

• ChemBase ID: 676124
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCCSCc1cc(ccc1)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C21H23N3O2S/c1-15-4-2-5-16(12-15)14-27-11-3-10-22-21(26)20-13-19(23-24-20)17-6-8-18(25)9-7-17/h2,4-9,12-13,25H,3,10-11,14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: IAUAESFLCHFGJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.150115
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.143492
• LogD (pH = 7.4): 4.136047
• Log P: 4.1436105
• Molar Refractivity: 111.8834 cm^3
• Polarizability: 43.32421 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.82
• LOG S: -3.81
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 8