2-chloro-N-{2-[(1-phenyl-1H-1,2,3-triazol-4-yl)formamido]ethyl}benzamide

• ChemBase ID: 387595
• Molecular Formular: C18H16ClN5O2
• Molecular Mass: 369.80494
• Monoisotopic Mass: 369.09925246
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H16ClN5O2/c19-15-9-5-4-8-14(15)17(25)20-10-11-21-18(26)16-12-24(23-22-16)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,20,25)(H,21,26)
• InChIKey: ZGMYDCRSEULYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[(1-phenyl-1H-1,2,3-triazol-4-yl)formamido]ethyl}benzamide
• IUPAC Traditional name: 2-chloro-N-{2-[(1-phenyl-1,2,3-triazol-4-yl)formamido]ethyl}benzamide
• Synonyms: N-{2-[(2-chlorobenzoyl)amino]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.617536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6184366
• LogD (pH = 7.4): 2.6184137
• Log P: 2.618437
• Molar Refractivity: 99.2487 cm^3
• Polarizability: 37.39182 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -3.24
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6