N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 384500
• Molecular Formular: C15H14N4O3S
• Molecular Mass: 330.36166
• Monoisotopic Mass: 330.07866133
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NCc1sc(nc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CNC(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C15H14N4O3S/c1-22-10-4-2-3-9(5-10)15-17-8-11(23-15)7-16-14(21)12-6-13(20)19-18-12/h2-6,8H,7H2,1H3,(H,16,21)(H2,18,19,20)
• InChIKey: BLDIBIZFMPZXMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5-oxo-1,2-dihydropyrazole-3-carboxamide
• Synonyms: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 4.9619126
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.052386876
• LogD (pH = 7.4): -0.5800341
• Log P: 0.6203348
• Molar Refractivity: 106.8357 cm^3
• Polarizability: 32.742367 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.57
• LOG S: -2.95
• Polar Surface Area: 99.87 Å^2
• Rotatable Bonds: 5