2,3,6-trimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide

• ChemBase ID: 787067
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1c(n[nH]c1C)CNC(=O)c1c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1[nH]nc(n1)CNC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C17H19N5O/c1-9-5-6-14-13(7-9)16(10(2)11(3)19-14)17(23)18-8-15-20-12(4)21-22-15/h5-7H,8H2,1-4H3,(H,18,23)(H,20,21,22)
• InChIKey: OBOOWYVOMQNXDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,3,6-trimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
• Synonyms: 2,3,6-trimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3962893
• LogD (pH = 7.4): 2.3999999
• Log P: 2.4096131
• Molar Refractivity: 90.0538 cm^3
• Polarizability: 34.189175 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: 1.78
• LOG S: -2.98
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3