2-{[4-(2,3-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-5-methylpyrazine

• ChemBase ID: 498155
• Molecular Formular: C14H11Cl2N5
• Molecular Mass: 320.17664
• Monoisotopic Mass: 319.03915074
• SMILES: c1(nnn(c1)Cc1ncc(nc1)C)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Cc1cnc(cn1)Cn1nnc(c1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C14H11Cl2N5/c1-9-5-18-10(6-17-9)7-21-8-13(19-20-21)11-3-2-4-12(15)14(11)16/h2-6,8H,7H2,1H3
• InChIKey: OYZOFGWRGBBYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2,3-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-5-methylpyrazine
• IUPAC Traditional name: 2-{[4-(2,3-dichlorophenyl)-1,2,3-triazol-1-yl]methyl}-5-methylpyrazine
• Synonyms: 2-{[4-(2,3-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-5-methylpyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7633533
• LogD (pH = 7.4): 2.7633653
• Log P: 2.7633655
• Molar Refractivity: 92.0603 cm^3
• Polarizability: 32.330833 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -3.27
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3