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

• ChemBase ID: 491770
• Molecular Formular: C18H15N7O2
• Molecular Mass: 361.3574
• Monoisotopic Mass: 361.12872276
• SMILES: n1c(noc1CN(C(=O)c1ccc(n2cnnc2)cc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1cnnc1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H15N7O2/c1-24(10-16-22-17(23-27-16)13-6-8-19-9-7-13)18(26)14-2-4-15(5-3-14)25-11-20-21-12-25/h2-9,11-12H,10H2,1H3
• InChIKey: SJUBTBGYABEPLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.64542735
• LogD (pH = 7.4): 0.6461035
• Log P: 0.64611214
• Molar Refractivity: 120.9043 cm^3
• Polarizability: 37.151047 Å^3
• Polar Surface Area: 102.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.48
• LOG S: -2.25
• Polar Surface Area: 102.83 Å^2
• Rotatable Bonds: 5