2-[4-(6-chloro-1,3-benzothiazol-2-yl)-1H-pyrazol-1-yl]-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 488284
• Molecular Formular: C16H14ClN7OS
• Molecular Mass: 387.84666
• Monoisotopic Mass: 387.06690678
• SMILES: c1(c2cn(nc2)CC(=O)Nc2nn(nc2)CC)nc2c(s1)cc(cc2)Cl
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc(c1)c1nc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C16H14ClN7OS/c1-2-24-19-7-14(22-24)21-15(25)9-23-8-10(6-18-23)16-20-12-4-3-11(17)5-13(12)26-16/h3-8H,2,9H2,1H3,(H,21,22,25)
• InChIKey: RYEINLXBMFQBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-chloro-1,3-benzothiazol-2-yl)-1H-pyrazol-1-yl]-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[4-(6-chloro-1,3-benzothiazol-2-yl)pyrazol-1-yl]-N-(2-ethyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[4-(6-chloro-1,3-benzothiazol-2-yl)-1H-pyrazol-1-yl]-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7857854
• LogD (pH = 7.4): 2.785702
• Log P: 2.7858574
• Molar Refractivity: 133.1945 cm^3
• Polarizability: 38.628056 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.93
• LOG S: -4.53
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5