2,8-dimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 610438
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1c2c(nc(c1)C)c(ccc2)C)C
• Canonical SMILES: Cc1[nH]nc(n1)C(NC(=O)c1cc(C)nc2c1cccc2C)C
• InChI: InChI=1S/C17H19N5O/c1-9-6-5-7-13-14(8-10(2)18-15(9)13)17(23)19-11(3)16-20-12(4)21-22-16/h5-8,11H,1-4H3,(H,19,23)(H,20,21,22)
• InChIKey: IAIIOTMGQCLETK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,8-dimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
• Synonyms: 2,8-dimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.429807
• LogD (pH = 7.4): 2.4244041
• Log P: 2.434302
• Molar Refractivity: 89.5065 cm^3
• Polarizability: 34.268723 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -2.88
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3