N-[3-(1,3-benzothiazol-2-yl)propyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 608752
• Molecular Formular: C13H13N5OS
• Molecular Mass: 287.34022
• Monoisotopic Mass: 287.08408106
• SMILES: c1([nH]nnc1)C(=O)NCCCc1nc2c(s1)cccc2
• Canonical SMILES: O=C(c1cnn[nH]1)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C13H13N5OS/c19-13(10-8-15-18-17-10)14-7-3-6-12-16-9-4-1-2-5-11(9)20-12/h1-2,4-5,8H,3,6-7H2,(H,14,19)(H,15,17,18)
• InChIKey: DLMXAWMWTXGEIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzothiazol-2-yl)propyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[3-(1,3-benzothiazol-2-yl)propyl]-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(1,3-benzothiazol-2-yl)propyl]-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1623797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2711071
• LogD (pH = 7.4): 0.2454089
• Log P: 1.3544109
• Molar Refractivity: 76.4197 cm^3
• Polarizability: 29.529472 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -2.65
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5