1-{2-[(2-chlorophenyl)formamido]ethyl}-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 505783
• Molecular Formular: C17H16ClN5O2S
• Molecular Mass: 389.85924
• Monoisotopic Mass: 389.07132346
• SMILES: c1(nnn(c1)CCNC(=O)c1c(Cl)cccc1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNC(=O)c1ccccc1Cl)NCc1cccs1
• InChI: InChI=1S/C17H16ClN5O2S/c18-14-6-2-1-5-13(14)16(24)19-7-8-23-11-15(21-22-23)17(25)20-10-12-4-3-9-26-12/h1-6,9,11H,7-8,10H2,(H,19,24)(H,20,25)
• InChIKey: QUOYSVBYXUSCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-chlorophenyl)formamido]ethyl}-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{2-[(2-chlorophenyl)formamido]ethyl}-N-(thiophen-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[(2-chlorobenzoyl)amino]ethyl}-N-(2-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.56316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5978327
• LogD (pH = 7.4): 2.5978067
• Log P: 2.5978332
• Molar Refractivity: 111.2929 cm^3
• Polarizability: 37.30041 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -5.82
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7