3,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-indole-2-carboxamide

• ChemBase ID: 529431
• Molecular Formular: C15H17N5OS
• Molecular Mass: 315.39338
• Monoisotopic Mass: 315.11538119
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H17N5OS/c1-9-3-4-12-11(7-9)10(2)13(19-12)14(21)16-5-6-22-15-17-8-18-20-15/h3-4,7-8,19H,5-6H2,1-2H3,(H,16,21)(H,17,18,20)
• InChIKey: GLYPQKIGLGTNGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1H-indole-2-carboxamide
• Synonyms: 3,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4075117
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5601122
• LogD (pH = 7.4): 2.2783568
• Log P: 2.565335
• Molar Refractivity: 90.4654 cm^3
• Polarizability: 34.168068 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.12
• LOG S: -4.16
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5