N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(4-methylphenyl)quinoline-4-carboxamide

• ChemBase ID: 405379
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)C)C(=O)NCCc1ncnn1C
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCCc1ncnn1C
• InChI: InChI=1S/C22H21N5O/c1-15-7-9-16(10-8-15)20-13-18(17-5-3-4-6-19(17)26-20)22(28)23-12-11-21-24-14-25-27(21)2/h3-10,13-14H,11-12H2,1-2H3,(H,23,28)
• InChIKey: ZCDIPYCXLLDVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.276033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5273585
• LogD (pH = 7.4): 3.5277023
• Log P: 3.5277066
• Molar Refractivity: 120.4763 cm^3
• Polarizability: 43.503323 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: 2.71
• LOG S: -4.22
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5