2,7,8-trimethyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 846559
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c12c(c(C(=O)NCCSc3[nH]nnc3)cc(n1)C)ccc(c2C)C
• Canonical SMILES: Cc1cc(C(=O)NCCSc2cnn[nH]2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C17H19N5OS/c1-10-4-5-13-14(8-11(2)20-16(13)12(10)3)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: SIVYMOWMXAKPEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,8-trimethyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,7,8-trimethyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]quinoline-4-carboxamide
• Synonyms: 2,7,8-trimethyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.53246
• LogD (pH = 7.4): 2.3265967
• Log P: 2.5462816
• Molar Refractivity: 96.9771 cm^3
• Polarizability: 37.333588 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