N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 377090
• Molecular Formular: C16H13N5OS2
• Molecular Mass: 355.43732
• Monoisotopic Mass: 355.05615206
• SMILES: n1c(scc1CN(C(=O)c1cc2nn[nH]c2cc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nn[nH]2)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C16H13N5OS2/c1-21(8-11-9-24-15(17-11)14-3-2-6-23-14)16(22)10-4-5-12-13(7-10)19-20-18-12/h2-7,9H,8H2,1H3,(H,18,19,20)
• InChIKey: MAPHAMUDEIRTEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.205969
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8650706
• LogD (pH = 7.4): 2.8045068
• Log P: 2.8659306
• Molar Refractivity: 104.2202 cm^3
• Polarizability: 36.614555 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.83
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4