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

• ChemBase ID: 832571
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NC(c2n(cnn2)C)C)cc1
• Canonical SMILES: CC(c1nncn1C)Nc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H19N7O/c1-13(18-24-21-12-26(18)2)22-16-9-8-15(11-20-16)19-23-17(25-27-19)10-14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3,(H,20,22)
• InChIKey: NIUFZILMWNDJGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.895827
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3960946
• LogD (pH = 7.4): 2.4957192
• Log P: 2.497157
• Molar Refractivity: 115.9736 cm^3
• Polarizability: 38.28728 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.97
• LOG S: -5.45
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6