3,5,7-trimethyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-indole-2-carboxamide

• ChemBase ID: 546349
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C16H19N5OS/c1-9-6-10(2)14-12(7-9)11(3)15(19-14)16(22)17-4-5-23-13-8-18-21-20-13/h6-8,19H,4-5H2,1-3H3,(H,17,22)(H,18,20,21)
• InChIKey: ZMIPZLIAYAZNPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trimethyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 3,5,7-trimethyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1H-indole-2-carboxamide
• Synonyms: 3,5,7-trimethyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563878
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7857974
• LogD (pH = 7.4): 2.569886
• Log P: 2.789441
• Molar Refractivity: 94.4695 cm^3
• Polarizability: 35.925606 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: 2.91
• LOG S: -4.09
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5