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

• ChemBase ID: 444169
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c12c(c(C(=O)NCCn3cnnc3)cc(n1)C)ccc(c2C)C
• Canonical SMILES: O=C(c1cc(C)nc2c1ccc(c2C)C)NCCn1cnnc1
• InChI: InChI=1S/C17H19N5O/c1-11-4-5-14-15(8-12(2)21-16(14)13(11)3)17(23)18-6-7-22-9-19-20-10-22/h4-5,8-10H,6-7H2,1-3H3,(H,18,23)
• InChIKey: GGTCLKYKWHZTAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.304339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2994862
• LogD (pH = 7.4): 1.3097724
• Log P: 1.309905
• Molar Refractivity: 90.785 cm^3
• Polarizability: 34.279694 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -2.79
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4