2,6-dimethyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]quinoline-4-carboxamide

• ChemBase ID: 748714
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1nccn1CCCNC(=O)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C17H19N5O/c1-12-4-5-16-14(10-12)15(11-13(2)20-16)17(23)18-6-3-8-22-9-7-19-21-22/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,18,23)
• InChIKey: HWYVYYYPDDIOJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.223853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7529924
• LogD (pH = 7.4): 1.7586012
• Log P: 1.7586732
• Molar Refractivity: 99.8019 cm^3
• Polarizability: 34.353504 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: 1.8
• LOG S: -2.99
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5