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

• ChemBase ID: 830200
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: n1nccn1CCCNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C22H21N5O/c1-16-7-9-17(10-8-16)21-15-19(18-5-2-3-6-20(18)25-21)22(28)23-11-4-13-27-14-12-24-26-27/h2-3,5-10,12,14-15H,4,11,13H2,1H3,(H,23,28)
• InChIKey: CAPFDGYJBLMNBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.281247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6601253
• LogD (pH = 7.4): 3.6603756
• Log P: 3.6603787
• Molar Refractivity: 119.9746 cm^3
• Polarizability: 43.592396 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -4.6
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6