2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase ID: 378759
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: n1c(onc1C(C)C)c1cnc(N2CCC(c3n(cnn3)C)CC2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)N1CCC(CC1)c1nncn1C)C
• InChI: InChI=1S/C18H23N7O/c1-12(2)16-21-18(26-23-16)14-4-5-15(19-10-14)25-8-6-13(7-9-25)17-22-20-11-24(17)3/h4-5,10-13H,6-9H2,1-3H3
• InChIKey: IVTFUKBXWOVCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4465373
• LogD (pH = 7.4): 2.530601
• Log P: 2.5317886
• Molar Refractivity: 112.4913 cm^3
• Polarizability: 37.111874 Å^3
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.85
• LOG S: -3.36
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 4