5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpyridin-2-amine

• ChemBase ID: 564571
• Molecular Formular: C19H18ClN7O
• Molecular Mass: 395.84552
• Monoisotopic Mass: 395.12613591
• SMILES: n1c(noc1c1cnc(N(Cc2n(cnn2)CC)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: CCn1cnnc1CN(c1ccc(cn1)c1onc(n1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H18ClN7O/c1-3-27-12-22-24-17(27)11-26(2)16-8-7-14(10-21-16)19-23-18(25-28-19)13-5-4-6-15(20)9-13/h4-10,12H,3,11H2,1-2H3
• InChIKey: JSNYHXRWKMHFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpyridin-2-amine
• IUPAC Traditional name: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyridin-2-amine
• Synonyms: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4927313
• LogD (pH = 7.4): 3.568585
• Log P: 3.5696473
• Molar Refractivity: 131.3327 cm^3
• Polarizability: 40.928047 Å^3
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.69
• LOG S: -5.39
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 5