2-[3-(propan-2-yl)-5-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase ID: 515725
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: n1(nc(nc1CCc1nc(no1)c1ccncc1)C(C)C)c1ncccc1
• Canonical SMILES: CC(c1nc(n(n1)c1ccccn1)CCc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H19N7O/c1-13(2)18-22-16(26(24-18)15-5-3-4-10-21-15)6-7-17-23-19(25-27-17)14-8-11-20-12-9-14/h3-5,8-13H,6-7H2,1-2H3
• InChIKey: KFLCPNHDSIDZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propan-2-yl)-5-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC Traditional name: 2-(3-isopropyl-5-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-triazol-1-yl)pyridine
• Synonyms: 2-{3-isopropyl-5-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7324746
• LogD (pH = 7.4): 3.7332046
• Log P: 3.733214
• Molar Refractivity: 112.6355 cm^3
• Polarizability: 38.02052 Å^3
• Polar Surface Area: 95.41 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: 1.54
• LOG S: -3.15
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 6