3-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]quinoline

• ChemBase ID: 820223
• Molecular Formular: C17H13N5
• Molecular Mass: 287.31862
• Monoisotopic Mass: 287.11709544
• SMILES: n1(c2ncc(c3cc4c(nc3)cccc4)cc2C)cnnc1
• Canonical SMILES: Cc1cc(cnc1n1cnnc1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C17H13N5/c1-12-6-14(9-19-17(12)22-10-20-21-11-22)15-7-13-4-2-3-5-16(13)18-8-15/h2-11H,1H3
• InChIKey: MSPKNYDQUAARJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]quinoline
• IUPAC Traditional name: 3-[5-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]quinoline
• Synonyms: 3-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4493372
• LogD (pH = 7.4): 2.470767
• Log P: 2.4710453
• Molar Refractivity: 96.4779 cm^3
• Polarizability: 34.371284 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: 2.0
• LOG S: -3.0
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2