[1-(2-chlorophenyl)-2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl]dimethylamine

• ChemBase ID: 818412
• Molecular Formular: C15H17ClN6
• Molecular Mass: 316.78868
• Monoisotopic Mass: 316.12032225
• SMILES: c1(nnn(c1)CC(c1c(Cl)cccc1)N(C)C)c1ncc[nH]1
• Canonical SMILES: CN(C(c1ccccc1Cl)Cn1nnc(c1)c1ncc[nH]1)C
• InChI: InChI=1S/C15H17ClN6/c1-21(2)14(11-5-3-4-6-12(11)16)10-22-9-13(19-20-22)15-17-7-8-18-15/h3-9,14H,10H2,1-2H3,(H,17,18)
• InChIKey: UYSNBOHPEUBAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-chlorophenyl)-2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl]dimethylamine
• IUPAC Traditional name: [1-(2-chlorophenyl)-2-[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]ethyl]dimethylamine
• Synonyms: 1-(2-chlorophenyl)-2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.96463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86803216
• LogD (pH = 7.4): 2.476878
• Log P: 2.71931
• Molar Refractivity: 108.1095 cm^3
• Polarizability: 33.628265 Å^3
• Polar Surface Area: 62.63 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: 2.03
• LOG S: -2.24
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5