1-phenyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 862608
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H19N5OS/c24-18(15-12-23(22-21-15)13-6-2-1-3-7-13)19-11-10-17-20-14-8-4-5-9-16(14)25-17/h1-3,6-7,12H,4-5,8-11H2,(H,19,24)
• InChIKey: ARDFBHVOENBMSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-phenyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-phenyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.633025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2896087
• LogD (pH = 7.4): 3.2903771
• Log P: 3.2904098
• Molar Refractivity: 97.2237 cm^3
• Polarizability: 36.907146 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -4.61
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5