N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 342760
• Molecular Formular: C17H15N5OS
• Molecular Mass: 337.3989
• Monoisotopic Mass: 337.09973113
• SMILES: n1nc2c(n1CCCNC(=O)c1cc3scnc3cc1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H15N5OS/c23-17(12-6-7-14-16(10-12)24-11-19-14)18-8-3-9-22-15-5-2-1-4-13(15)20-21-22/h1-2,4-7,10-11H,3,8-9H2,(H,18,23)
• InChIKey: KECZASMJFGHYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.663864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5011022
• LogD (pH = 7.4): 2.5011802
• Log P: 2.5011811
• Molar Refractivity: 103.2743 cm^3
• Polarizability: 37.01895 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -4.6
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5