N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)quinoline-2-carboxamide

• ChemBase ID: 356831
• Molecular Formular: C23H20ClN5O2S
• Molecular Mass: 465.9552
• Monoisotopic Mass: 465.10262359
• SMILES: n1(c(nnc1CNC(=O)c1nc2c(cc1)cccc2)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2ccc3c(n2)cccc3)nnc1SCC(=C)Cl
• InChI: InChI=1S/C23H20ClN5O2S/c1-15(24)14-32-23-28-27-21(29(23)17-8-10-18(31-2)11-9-17)13-25-22(30)20-12-7-16-5-3-4-6-19(16)26-20/h3-12H,1,13-14H2,2H3,(H,25,30)
• InChIKey: ZQYMPHPBGZQFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)quinoline-2-carboxamide
• IUPAC Traditional name: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)quinoline-2-carboxamide
• Synonyms: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.811072
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0545244
• LogD (pH = 7.4): 4.0545425
• Log P: 4.054543
• Molar Refractivity: 138.4641 cm^3
• Polarizability: 50.114826 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.24
• LOG S: -7.33
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7