N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 435964
• Molecular Formular: C17H15N5OS2
• Molecular Mass: 369.4639
• Monoisotopic Mass: 369.07180213
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H15N5OS2/c23-16(13-11-25-17(19-13)15-7-3-10-24-15)18-8-4-9-22-14-6-2-1-5-12(14)20-21-22/h1-3,5-7,10-11H,4,8-9H2,(H,18,23)
• InChIKey: NLDAFTVDGHHVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.707478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2075124
• LogD (pH = 7.4): 3.2075164
• Log P: 3.2075167
• Molar Refractivity: 119.0315 cm^3
• Polarizability: 38.46738 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -4.43
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6