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

• ChemBase ID: 822174
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)C)C(=O)NCCCn1cnnc1
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCCCn1cnnc1
• InChI: InChI=1S/C22H21N5O/c1-16-7-9-17(10-8-16)21-13-19(18-5-2-3-6-20(18)26-21)22(28)23-11-4-12-27-14-24-25-15-27/h2-3,5-10,13-15H,4,11-12H2,1H3,(H,23,28)
• InChIKey: JYZVVTWNEAWGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.281261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7576256
• LogD (pH = 7.4): 2.7581422
• Log P: 2.758149
• Molar Refractivity: 110.7819 cm^3
• Polarizability: 43.59665 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: 2.68
• LOG S: -4.2
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6