2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]acetamide

• ChemBase ID: 570654
• Molecular Formular: C13H14N6OS
• Molecular Mass: 302.35486
• Monoisotopic Mass: 302.0949801
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCCc1nnc(s1)C
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCCc1nnc(s1)C
• InChI: InChI=1S/C13H14N6OS/c1-9-15-16-13(21-9)6-7-14-12(20)8-19-17-10-4-2-3-5-11(10)18-19/h2-5H,6-8H2,1H3,(H,14,20)
• InChIKey: QEJNWQBYPANKEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467538
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31405967
• LogD (pH = 7.4): 0.31406295
• Log P: 0.31406304
• Molar Refractivity: 90.8106 cm^3
• Polarizability: 30.635717 Å^3
• Polar Surface Area: 85.59 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: 0.83
• LOG S: -2.11
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5