2,3,6-trimethyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 603697
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCCSc1cnn[nH]1)c(c(n2)C)C
• InChI: InChI=1S/C17H19N5OS/c1-10-4-5-14-13(8-10)16(11(2)12(3)20-14)17(23)18-6-7-24-15-9-19-22-21-15/h4-5,8-9H,6-7H2,1-3H3,(H,18,23)(H,19,21,22)
• InChIKey: UOKQZRVZSKXKBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,3,6-trimethyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]quinoline-4-carboxamide
• Synonyms: 2,3,6-trimethyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5639963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.529373
• LogD (pH = 7.4): 2.3265567
• Log P: 2.5462816
• Molar Refractivity: 96.9771 cm^3
• Polarizability: 37.333046 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: 2.84
• LOG S: -4.11
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5