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

• ChemBase ID: 703542
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCS(=O)(=O)C(C)C
• Canonical SMILES: CC(S(=O)(=O)CCNC(=O)c1[nH]nc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C15H19N3O4S/c1-10(2)23(21,22)8-7-16-15(20)14-9-13(17-18-14)11-3-5-12(19)6-4-11/h3-6,9-10,19H,7-8H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: JNRUVIDEGBGISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-[2-(propane-2-sulfonyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-hydroxyphenyl)-N-[2-(propane-2-sulfonyl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-hydroxyphenyl)-N-[2-(isopropylsulfonyl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.149579
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.75859326
• LogD (pH = 7.4): 0.75113857
• Log P: 0.7587116
• Molar Refractivity: 87.4119 cm^3
• Polarizability: 34.928173 Å^3
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.43
• LOG S: -2.02
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 6