N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(2H-1,2,3-benzotriazol-2-yl)acetamide

• ChemBase ID: 553486
• Molecular Formular: C12H12N6OS
• Molecular Mass: 288.32828
• Monoisotopic Mass: 288.07933003
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCc1nc(sc1)N
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCc1csc(n1)N
• InChI: InChI=1S/C12H12N6OS/c13-12-15-8(7-20-12)5-14-11(19)6-18-16-9-3-1-2-4-10(9)17-18/h1-4,7H,5-6H2,(H2,13,15)(H,14,19)
• InChIKey: XSIZBHRHGDRENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.958144
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6702123
• LogD (pH = 7.4): 0.7009534
• Log P: 0.7013618
• Molar Refractivity: 85.8722 cm^3
• Polarizability: 29.025059 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -2.65
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4