N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 715574
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1nc(cs1)C(C)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C18H20N4O2S/c1-18(2,3)15-10-25-16(20-15)9-19-17(24)13-8-12(21-22-13)11-6-4-5-7-14(11)23/h4-8,10,23H,9H2,1-3H3,(H,19,24)(H,21,22)
• InChIKey: VXFPQAOORJXTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813544
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3882897
• LogD (pH = 7.4): 3.372313
• Log P: 3.3885965
• Molar Refractivity: 97.785 cm^3
• Polarizability: 38.0265 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.01
• LOG S: -2.94
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5