5-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]-1H-1,2,3-benzotriazole

• ChemBase ID: 360857
• Molecular Formular: C14H11N5S
• Molecular Mass: 281.33564
• Monoisotopic Mass: 281.07351638
• SMILES: c1(n(c2cc3nn[nH]c3cc2)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C14H11N5S/c1-9-4-7-20-13(9)14-15-5-6-19(14)10-2-3-11-12(8-10)17-18-16-11/h2-8H,1H3,(H,16,17,18)
• InChIKey: DFMWXEDHSOBAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[2-(3-methylthiophen-2-yl)imidazol-1-yl]-1H-1,2,3-benzotriazole
• Synonyms: 5-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2224433
• LogD (pH = 7.4): 3.3734481
• Log P: 3.3797863
• Molar Refractivity: 99.0392 cm^3
• Polarizability: 31.553396 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.61
• LOG S: -4.33
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2