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

• ChemBase ID: 724145
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: n1c(onc1C(C)C)c1cnc(NCc2ccc(n3ncnc3)cc2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)NCc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C19H19N7O/c1-13(2)18-24-19(27-25-18)15-5-8-17(22-10-15)21-9-14-3-6-16(7-4-14)26-12-20-11-23-26/h3-8,10-13H,9H2,1-2H3,(H,21,22)
• InChIKey: MGZZRWXOBTTZPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.44902
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.34244
• LogD (pH = 7.4): 3.4544485
• Log P: 3.4560912
• Molar Refractivity: 116.1003 cm^3
• Polarizability: 39.026512 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: 2.95
• LOG S: -5.67
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 5