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

• ChemBase ID: 836486
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: n1c(n[nH]c1CNC(=O)c1c2c(nc(c1C)C)ccc(c2)C)c1ccncc1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCc1[nH]nc(n1)c1ccncc1)c(c(n2)C)C
• InChI: InChI=1S/C21H20N6O/c1-12-4-5-17-16(10-12)19(13(2)14(3)24-17)21(28)23-11-18-25-20(27-26-18)15-6-8-22-9-7-15/h4-10H,11H2,1-3H3,(H,23,28)(H,25,26,27)
• InChIKey: LAQLZVIXFSOBLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7636056
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0028405
• LogD (pH = 7.4): 2.86802
• Log P: 3.0191855
• Molar Refractivity: 118.6836 cm^3
• Polarizability: 41.816257 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.71
• LOG S: -4.23
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 4