8-[5-(3-chloropyridin-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]quinoline

• ChemBase ID: 676874
• Molecular Formular: C17H12ClN5
• Molecular Mass: 321.76368
• Monoisotopic Mass: 321.07812309
• SMILES: n1(c(nc(n1)C)c1c(Cl)cncc1)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nn(c(n1)c1ccncc1Cl)c1cccc2c1nccc2
• InChI: InChI=1S/C17H12ClN5/c1-11-21-17(13-7-9-19-10-14(13)18)23(22-11)15-6-2-4-12-5-3-8-20-16(12)15/h2-10H,1H3
• InChIKey: URFCYRWDLJOLMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-(3-chloropyridin-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]quinoline
• IUPAC Traditional name: 8-[5-(3-chloropyridin-4-yl)-3-methyl-1,2,4-triazol-1-yl]quinoline
• Synonyms: 8-[5-(3-chloropyridin-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.370205
• LogD (pH = 7.4): 3.3726802
• Log P: 3.372712
• Molar Refractivity: 99.889 cm^3
• Polarizability: 36.19449 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -4.18
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2