ethyl 2-[2-({4-[4-(furan-3-amido)-1H-pyrazol-1-yl]phenyl}formamido)ethyl]-1,3-thiazole-4-carboxylate

• ChemBase ID: 504634
• Molecular Formular: C23H21N5O5S
• Molecular Mass: 479.50834
• Monoisotopic Mass: 479.1263398
• SMILES: c1(nc(sc1)CCNC(=O)c1ccc(n2ncc(c2)NC(=O)c2cocc2)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccoc1
• InChI: InChI=1S/C23H21N5O5S/c1-2-33-23(31)19-14-34-20(27-19)7-9-24-21(29)15-3-5-18(6-4-15)28-12-17(11-25-28)26-22(30)16-8-10-32-13-16/h3-6,8,10-14H,2,7,9H2,1H3,(H,24,29)(H,26,30)
• InChIKey: PPEXIJVTRXMBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-({4-[4-(furan-3-amido)-1H-pyrazol-1-yl]phenyl}formamido)ethyl]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[2-({4-[4-(furan-3-amido)pyrazol-1-yl]phenyl}formamido)ethyl]-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-[2-({4-[4-(3-furoylamino)-1H-pyrazol-1-yl]benzoyl}amino)ethyl]-1,3-thiazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444331
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6050818
• LogD (pH = 7.4): 2.6050875
• Log P: 2.6050913
• Molar Refractivity: 126.691 cm^3
• Polarizability: 47.152775 Å^3
• Polar Surface Area: 128.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.92
• LOG S: -6.87
• Polar Surface Area: 128.35 Å^2
• Rotatable Bonds: 8