5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]pyridin-2-amine

• ChemBase ID: 711376
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NC(Cn2ncnc2)C)cc1
• Canonical SMILES: CC(Cn1cncn1)Nc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H19N7O/c1-14(11-26-13-20-12-22-26)23-17-8-7-16(10-21-17)19-24-18(25-27-19)9-15-5-3-2-4-6-15/h2-8,10,12-14H,9,11H2,1H3,(H,21,23)
• InChIKey: BIEWDQCYYRWJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.371916
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7906873
• LogD (pH = 7.4): 2.9027395
• Log P: 2.9043822
• Molar Refractivity: 126.0577 cm^3
• Polarizability: 38.280777 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.57
• LOG S: -4.94
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 7