3-(4-hydroxyphenyl)-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 524666
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCc1nc(sc1)C(C)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H20N4O2S/c1-11(2)18-20-13(10-25-18)7-8-19-17(24)16-9-15(21-22-16)12-3-5-14(23)6-4-12/h3-6,9-11,23H,7-8H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: RJGNUCRJCFRGTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-hydroxyphenyl)-N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-hydroxyphenyl)-N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1499605
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.068292
• LogD (pH = 7.4): 3.0620136
• Log P: 3.069595
• Molar Refractivity: 97.9834 cm^3
• Polarizability: 38.020363 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.34
• LOG S: -2.36
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6