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

• ChemBase ID: 633158
• Molecular Formular: C19H25ClN4O3
• Molecular Mass: 392.8798
• Monoisotopic Mass: 392.16151836
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NC(CC(=O)OCC)CCCC
• Canonical SMILES: CCCCC(NC(=O)c1nnn(c1)Cc1ccccc1Cl)CC(=O)OCC
• InChI: InChI=1S/C19H25ClN4O3/c1-3-5-9-15(11-18(25)27-4-2)21-19(26)17-13-24(23-22-17)12-14-8-6-7-10-16(14)20/h6-8,10,13,15H,3-5,9,11-12H2,1-2H3,(H,21,26)
• InChIKey: YTBUKNGEGZZPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.826999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.854847
• LogD (pH = 7.4): 3.854833
• Log P: 3.8548474
• Molar Refractivity: 114.7854 cm^3
• Polarizability: 39.723988 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.96
• LOG S: -5.57
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 7