ethyl 2-(2-{2-[4-(3-phenoxypropanamido)-1H-pyrazol-1-yl]acetamido}ethyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 639813
• Molecular Formular: C22H25N5O5S
• Molecular Mass: 471.5294
• Monoisotopic Mass: 471.15763993
• SMILES: c1(nc(sc1)CCNC(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C22H25N5O5S/c1-2-31-22(30)18-15-33-21(26-18)8-10-23-20(29)14-27-13-16(12-24-27)25-19(28)9-11-32-17-6-4-3-5-7-17/h3-7,12-13,15H,2,8-11,14H2,1H3,(H,23,29)(H,25,28)
• InChIKey: RCEBJLORGTWWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-{2-[4-(3-phenoxypropanamido)-1H-pyrazol-1-yl]acetamido}ethyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(2-{2-[4-(3-phenoxypropanamido)pyrazol-1-yl]acetamido}ethyl)-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-{2-[({4-[(3-phenoxypropanoyl)amino]-1H-pyrazol-1-yl}acetyl)amino]ethyl}-1,3-thiazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.770268
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5270118
• LogD (pH = 7.4): 1.5270119
• Log P: 1.5270296
• Molar Refractivity: 133.5387 cm^3
• Polarizability: 46.472897 Å^3
• Polar Surface Area: 124.44 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.37
• LOG S: -5.77
• Polar Surface Area: 124.44 Å^2
• Rotatable Bonds: 11