ethyl 2-[2-({1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate

• ChemBase ID: 788764
• Molecular Formular: C18H18ClN5O3S
• Molecular Mass: 419.88522
• Monoisotopic Mass: 419.08188814
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCc1nc(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H18ClN5O3S/c1-2-27-18(26)15-11-28-16(21-15)7-8-20-17(25)14-10-24(23-22-14)9-12-5-3-4-6-13(12)19/h3-6,10-11H,2,7-9H2,1H3,(H,20,25)
• InChIKey: MHWZZHJLARAAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-({1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[2-({1-[(2-chlorophenyl)methyl]-1,2,3-triazol-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-[2-({[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)ethyl]-1,3-thiazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.717429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0484939
• LogD (pH = 7.4): 3.0484762
• Log P: 3.0484948
• Molar Refractivity: 116.5882 cm^3
• Polarizability: 39.81698 Å^3
• Polar Surface Area: 99.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.86
• LOG S: -5.91
• Polar Surface Area: 99.0 Å^2
• Rotatable Bonds: 7