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

• ChemBase ID: 403300
• Molecular Formular: C18H23ClN4O3
• Molecular Mass: 378.85322
• Monoisotopic Mass: 378.1458683
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NC(CC(=O)OCC)C(C)C
• Canonical SMILES: CCOC(=O)CC(C(C)C)NC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN4O3/c1-4-26-17(24)9-15(12(2)3)20-18(25)16-11-23(22-21-16)10-13-7-5-6-8-14(13)19/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,20,25)
• InChIKey: KULSFHAFVTYIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.82374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3306825
• LogD (pH = 7.4): 3.3306682
• Log P: 3.3306828
• Molar Refractivity: 110.055 cm^3
• Polarizability: 37.892677 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.3
• LOG S: -5.18
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 6