1-[(2-chlorophenyl)methyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 734433
• Molecular Formular: C16H17ClN6OS
• Molecular Mass: 376.86378
• Monoisotopic Mass: 376.08730787
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCSc1nccn1C
• InChI: InChI=1S/C16H17ClN6OS/c1-22-8-6-19-16(22)25-9-7-18-15(24)14-11-23(21-20-14)10-12-4-2-3-5-13(12)17/h2-6,8,11H,7,9-10H2,1H3,(H,18,24)
• InChIKey: KOZLPDZPBRNNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chlorobenzyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.49
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 2.1

JChem

• Molar Refractivity: 110.7148 cm^3
• Polarizability: 37.305534 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.711973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5909827
• LogD (pH = 7.4): 2.765718
• Log P: 2.768623