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

• ChemBase ID: 427847
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCCn1cnnc1
• Canonical SMILES: Cc1cc(C(=O)NCCCn2cnnc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H19N5O/c1-12-5-3-6-14-15(9-13(2)21-16(12)14)17(23)18-7-4-8-22-10-19-20-11-22/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,18,23)
• InChIKey: HAKDFJZYURRHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.270909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8518893
• LogD (pH = 7.4): 0.85638577
• Log P: 0.8564434
• Molar Refractivity: 90.6092 cm^3
• Polarizability: 34.359097 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.58
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5