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

• ChemBase ID: 504708
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1c(noc1CN(C(=O)CCc1cn(nc1)C)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)CCc1cnn(c1)C
• InChI: InChI=1S/C16H18N6O2/c1-21(15(23)4-3-12-9-18-22(2)10-12)11-14-19-16(20-24-14)13-5-7-17-8-6-13/h5-10H,3-4,11H2,1-2H3
• InChIKey: BMGXYIDPIBKLRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8950837
• LogD (pH = 7.4): 0.8957277
• Log P: 0.8957359
• Molar Refractivity: 110.2955 cm^3
• Polarizability: 33.428135 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.37
• LOG S: -1.9
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 6