2,7,8-trimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide

• ChemBase ID: 547094
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c12c(c(C(=O)NCc3n(cnn3)CCC)cc(n1)C)ccc(c2C)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C19H23N5O/c1-5-8-24-11-21-23-17(24)10-20-19(25)16-9-13(3)22-18-14(4)12(2)6-7-15(16)18/h6-7,9,11H,5,8,10H2,1-4H3,(H,20,25)
• InChIKey: RMGXVBQRSQZNIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,8-trimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,7,8-trimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
• Synonyms: 2,7,8-trimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.127072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.175156
• LogD (pH = 7.4): 2.1850266
• Log P: 2.185154
• Molar Refractivity: 99.9082 cm^3
• Polarizability: 37.882896 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: 2.59
• LOG S: -3.87
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5