4-ethyl-3-(1-{3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 466304
• Molecular Formular: C18H22N6O4
• Molecular Mass: 386.40508
• Monoisotopic Mass: 386.17025321
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)CCc2nc(no2)c2occc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H22N6O4/c1-2-24-17(20-21-18(24)26)12-5-3-9-23(11-12)15(25)8-7-14-19-16(22-28-14)13-6-4-10-27-13/h4,6,10,12H,2-3,5,7-9,11H2,1H3,(H,21,26)
• InChIKey: YITMEITWZYSFSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-(1-{3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-(1-{3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-3-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-(1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.133119
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0001276
• LogD (pH = 7.4): 1.9993652
• Log P: 2.0001373
• Molar Refractivity: 109.8208 cm^3
• Polarizability: 37.64643 Å^3
• Polar Surface Area: 117.07 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: -0.04
• LOG S: -3.29
• Polar Surface Area: 123.05 Å^2
• Rotatable Bonds: 6