6-ethyl-2-methyl-N-(4H-1,2,4-triazol-4-yl)quinoline-4-carboxamide

• ChemBase ID: 862368
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)Nn1cnnc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)Nn1cnnc1
• InChI: InChI=1S/C15H15N5O/c1-3-11-4-5-14-12(7-11)13(6-10(2)18-14)15(21)19-20-8-16-17-9-20/h4-9H,3H2,1-2H3,(H,19,21)
• InChIKey: UUJCSUVKOQUCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-methyl-N-(4H-1,2,4-triazol-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: 6-ethyl-2-methyl-N-(1,2,4-triazol-4-yl)quinoline-4-carboxamide
• Synonyms: 6-ethyl-2-methyl-N-4H-1,2,4-triazol-4-ylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.794669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73661107
• LogD (pH = 7.4): 0.73693645
• Log P: 0.73694074
• Molar Refractivity: 82.3311 cm^3
• Polarizability: 30.860912 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -2.85
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3