{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl})amine

• ChemBase ID: 625776
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: n1c(noc1CNCCc1nc(n[nH]1)c1cnccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H19N7O/c1-13-5-2-3-7-15(13)19-23-17(27-26-19)12-21-10-8-16-22-18(25-24-16)14-6-4-9-20-11-14/h2-7,9,11,21H,8,10,12H2,1H3,(H,22,24,25)
• InChIKey: SQXROBXWFWVDTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl})amine
• IUPAC Traditional name: {[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}({2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl})amine
• Synonyms: N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.506967
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4440109
• LogD (pH = 7.4): 2.970888
• Log P: 3.2130895
• Molar Refractivity: 124.4561 cm^3
• Polarizability: 39.3482 Å^3
• Polar Surface Area: 105.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.33
• LOG S: -1.97
• Polar Surface Area: 105.41 Å^2
• Rotatable Bonds: 7