5-acetyl-N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]thiophene-3-carboxamide

• ChemBase ID: 640020
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: n1nc2c(n1CCCNC(=O)c1cc(sc1)C(=O)C)cccc2
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C16H16N4O2S/c1-11(21)15-9-12(10-23-15)16(22)17-7-4-8-20-14-6-3-2-5-13(14)18-19-20/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,17,22)
• InChIKey: NMTDVZHVLNQSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[3-(1,2,3-benzotriazol-1-yl)propyl]thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.15193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8314799
• LogD (pH = 7.4): 1.831484
• Log P: 1.8314841
• Molar Refractivity: 99.4963 cm^3
• Polarizability: 34.145916 Å^3
• Polar Surface Area: 76.88 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: 1.75
• LOG S: -3.09
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 6